S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] butanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbutanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylpropanethioate

C79H92N10O15S5 — CID 159400885

About S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] butanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbutanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylpropanethioate

S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] butanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbutanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylpropanethioate (PubChem CID 159400885) has the molecular formula C79H92N10O15S5 and a molecular weight of 1581.99 g/mol. Its IUPAC name is S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] butanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbutanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] butanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbutanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylpropanethioate
• PubChem CID: 159400885
• Molecular Formula: C79H92N10O15S5
• Molecular Weight: 1581.99 g/mol
• Exact Mass: 1580.53
• IUPAC Name: S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] butanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbutanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylpropanethioate
• SMILES: CC(C)C(=O)Sc1ccccc1C(=O)NCCC(N)=O.CC(C)CC(=O)Sc1ccccc1C(=O)NCCC(N)=O.CCCC(=O)Sc1ccccc1C(=O)NCCC(N)=O.Cc1cccc(C(=O)Sc2ccccc2C(=O)NCCC(N)=O)c1.Cc1ccccc1C(=O)Sc1ccccc1C(=O)NCCC(N)=O
• InChI: InChI=1S/2C18H18N2O3S.C15H20N2O3S.2C14H18N2O3S/c1-12-5-4-6-13(11-12)18(23)24-15-8-3-2-7-14(15)17(22)20-10-9-16(19)21;1-12-6-2-3-7-13(12)18(23)24-15-9-5-4-8-14(15)17(22)20-11-10-16(19)21;1-10(2)9-14(19)21-12-6-4-3-5-11(12)15(20)17-8-7-13(16)18;1-9(2)14(19)20-11-6-4-3-5-10(11)13(18)16-8-7-12(15)17;1-2-5-13(18)20-11-7-4-3-6-10(11)14(19)16-9-8-12(15)17/h2-8,11H,9-10H2,1H3,(H2,19,21)(H,20,22);2-9H,10-11H2,1H3,(H2,19,21)(H,20,22);3-6,10H,7-9H2,1-2H3,(H2,16,18)(H,17,20);3-6,9H,7-8H2,1-2H3,(H2,15,17)(H,16,18);3-4,6-7H,2,5,8-9H2,1H3,(H2,15,17)(H,16,19)
• InChIKey: LNIAWFKCQBMOIM-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 446.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 32
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1581.99
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] butanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbutanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylpropanethioate?

The IUPAC name of S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] butanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbutanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylpropanethioate (CID 159400885) is S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] butanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbutanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylpropanethioate.

What is the SMILES notation for S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] butanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbutanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylpropanethioate?

The canonical SMILES for S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] butanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbutanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylpropanethioate is CC(C)C(=O)Sc1ccccc1C(=O)NCCC(N)=O.CC(C)CC(=O)Sc1ccccc1C(=O)NCCC(N)=O.CCCC(=O)Sc1ccccc1C(=O)NCCC(N)=O.Cc1cccc(C(=O)Sc2ccccc2C(=O)NCCC(N)=O)c1.Cc1ccccc1C(=O)Sc1ccccc1C(=O)NCCC(N)=O.

What is the InChIKey of S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] butanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbutanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylpropanethioate?

The InChIKey is LNIAWFKCQBMOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H18N2O3S.C15H20N2O3S.2C14H18N2O3S/c1-12-5-4-6-13(11-12)18(23)24-15-8-3-2-7-14(15)17(22)20-10-9-16(19)21;1-12-6-2-3-7-13(12)18(23)24-15-9-5-4-8-14(15)17(22)20-11-10-16(19)21;1-10(2)9-14(19)21-12-6-4-3-5-11(12)15(20)17-8-7-13(16)18;1-9(2)14(19)20-11-6-4-3-5-10(11)13(18)16-8-7-12(15)17;1-2-5-13(18)20-11-7-4-3-6-10(11)14(19)16-9-8-12(15)17/h2-8,11H,9-10H2,1H3,(H2,19,21)(H,20,22);2-9H,10-11H2,1H3,(H2,19,21)(H,20,22);3-6,10H,7-9H2,1-2H3,(H2,16,18)(H,17,20);3-6,9H,7-8H2,1-2H3,(H2,15,17)(H,16,18);3-4,6-7H,2,5,8-9H2,1H3,(H2,15,17)(H,16,19).

What are the key properties of S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] butanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbutanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylpropanethioate?

S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] butanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbutanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylpropanethioate has a molecular weight of 1581.99 g/mol, XLogP of 10.30, 32 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] butanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbenzenecarbothioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 3-methylbutanethioate;S-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl] 2-methylpropanethioate is sourced from PubChem (CID 159400885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).