(3-cyano-4-propan-2-yloxyphenyl)methyl N-amino-1-[[2-hydroxyethyl(propyl)carbamoyl]amino]-2,3-dihydro-1H-indene-4-carboximidothioate

C27H35N5O3S — CID 123338643

About (3-cyano-4-propan-2-yloxyphenyl)methyl N-amino-1-[[2-hydroxyethyl(propyl)carbamoyl]amino]-2,3-dihydro-1H-indene-4-carboximidothioate

(3-cyano-4-propan-2-yloxyphenyl)methyl N-amino-1-[[2-hydroxyethyl(propyl)carbamoyl]amino]-2,3-dihydro-1H-indene-4-carboximidothioate (PubChem CID 123338643) has the molecular formula C27H35N5O3S and a molecular weight of 509.68 g/mol. Its IUPAC name is (3-cyano-4-propan-2-yloxyphenyl)methyl N-amino-1-[[2-hydroxyethyl(propyl)carbamoyl]amino]-2,3-dihydro-1H-indene-4-carboximidothioate.

Molecular Properties

• Compound Name: (3-cyano-4-propan-2-yloxyphenyl)methyl N-amino-1-[[2-hydroxyethyl(propyl)carbamoyl]amino]-2,3-dihydro-1H-indene-4-carboximidothioate
• PubChem CID: 123338643
• Molecular Formula: C27H35N5O3S
• Molecular Weight: 509.68 g/mol
• Exact Mass: 509.25
• IUPAC Name: (3-cyano-4-propan-2-yloxyphenyl)methyl N-amino-1-[[2-hydroxyethyl(propyl)carbamoyl]amino]-2,3-dihydro-1H-indene-4-carboximidothioate
• SMILES: CCCN(CCO)C(=O)NC1CCc2c(C(=NN)SCc3ccc(OC(C)C)c(C#N)c3)cccc21
• InChI: InChI=1S/C27H35N5O3S/c1-4-12-32(13-14-33)27(34)30-24-10-9-21-22(24)6-5-7-23(21)26(31-29)36-17-19-8-11-25(35-18(2)3)20(15-19)16-28/h5-8,11,15,18,24,33H,4,9-10,12-14,17,29H2,1-3H3,(H,30,34)
• InChIKey: LOOLFZJMQITYOH-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 123.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.68
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4-propan-2-yloxyphenyl)methyl N-amino-1-[[2-hydroxyethyl(propyl)carbamoyl]amino]-2,3-dihydro-1H-indene-4-carboximidothioate?

The IUPAC name of (3-cyano-4-propan-2-yloxyphenyl)methyl N-amino-1-[[2-hydroxyethyl(propyl)carbamoyl]amino]-2,3-dihydro-1H-indene-4-carboximidothioate (CID 123338643) is (3-cyano-4-propan-2-yloxyphenyl)methyl N-amino-1-[[2-hydroxyethyl(propyl)carbamoyl]amino]-2,3-dihydro-1H-indene-4-carboximidothioate.

What is the SMILES notation for (3-cyano-4-propan-2-yloxyphenyl)methyl N-amino-1-[[2-hydroxyethyl(propyl)carbamoyl]amino]-2,3-dihydro-1H-indene-4-carboximidothioate?

The canonical SMILES for (3-cyano-4-propan-2-yloxyphenyl)methyl N-amino-1-[[2-hydroxyethyl(propyl)carbamoyl]amino]-2,3-dihydro-1H-indene-4-carboximidothioate is CCCN(CCO)C(=O)NC1CCc2c(C(=NN)SCc3ccc(OC(C)C)c(C#N)c3)cccc21.

What is the InChIKey of (3-cyano-4-propan-2-yloxyphenyl)methyl N-amino-1-[[2-hydroxyethyl(propyl)carbamoyl]amino]-2,3-dihydro-1H-indene-4-carboximidothioate?

The InChIKey is LOOLFZJMQITYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3S/c1-4-12-32(13-14-33)27(34)30-24-10-9-21-22(24)6-5-7-23(21)26(31-29)36-17-19-8-11-25(35-18(2)3)20(15-19)16-28/h5-8,11,15,18,24,33H,4,9-10,12-14,17,29H2,1-3H3,(H,30,34).

What are the key properties of (3-cyano-4-propan-2-yloxyphenyl)methyl N-amino-1-[[2-hydroxyethyl(propyl)carbamoyl]amino]-2,3-dihydro-1H-indene-4-carboximidothioate?

(3-cyano-4-propan-2-yloxyphenyl)methyl N-amino-1-[[2-hydroxyethyl(propyl)carbamoyl]amino]-2,3-dihydro-1H-indene-4-carboximidothioate has a molecular weight of 509.68 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-cyano-4-propan-2-yloxyphenyl)methyl N-amino-1-[[2-hydroxyethyl(propyl)carbamoyl]amino]-2,3-dihydro-1H-indene-4-carboximidothioate is sourced from PubChem (CID 123338643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).