5-(carbamoylamino)-2-(2,4,6-trimethylanilino)pentanethioic S-acid

C15H23N3O2S — CID 174421472

IUPAC5-(carbamoylamino)-2-(2,4,6-trimethylanilino)pentanethioic S-acid
SMILESCc1cc(C)c(NC(CCCNC(N)=O)C(=O)S)c(C)c1
InChIInChI=1S/C15H23N3O2S/c1-9-7-10(2)13(11(3)8-9)18-12(14(19)21)5-4-6-17-15(16)20/h7-8,12,18H,4-6H2,1-3H3,(H,19,21)(H3,16,17,20)
InChIKeyGNDLBEVIHVDOGX-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.30
Rot. Bonds7

About 5-(carbamoylamino)-2-(2,4,6-trimethylanilino)pentanethioic S-acid

5-(carbamoylamino)-2-(2,4,6-trimethylanilino)pentanethioic S-acid (PubChem CID 174421472) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 5-(carbamoylamino)-2-(2,4,6-trimethylanilino)pentanethioic S-acid.

Molecular Properties

Compound Name5-(carbamoylamino)-2-(2,4,6-trimethylanilino)pentanethioic S-acid
PubChem CID174421472
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name5-(carbamoylamino)-2-(2,4,6-trimethylanilino)pentanethioic S-acid
SMILESCc1cc(C)c(NC(CCCNC(N)=O)C(=O)S)c(C)c1
InChIInChI=1S/C15H23N3O2S/c1-9-7-10(2)13(11(3)8-9)18-12(14(19)21)5-4-6-17-15(16)20/h7-8,12,18H,4-6H2,1-3H3,(H,19,21)(H3,16,17,20)
InChIKeyGNDLBEVIHVDOGX-UHFFFAOYSA-N
XLogP2.30
TPSA84.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(carbamoylamino)-2-(2,4,6-trimethylanilino)pentanethioic S-acid?
The IUPAC name of 5-(carbamoylamino)-2-(2,4,6-trimethylanilino)pentanethioic S-acid (CID 174421472) is 5-(carbamoylamino)-2-(2,4,6-trimethylanilino)pentanethioic S-acid.
What is the SMILES notation for 5-(carbamoylamino)-2-(2,4,6-trimethylanilino)pentanethioic S-acid?
The canonical SMILES for 5-(carbamoylamino)-2-(2,4,6-trimethylanilino)pentanethioic S-acid is Cc1cc(C)c(NC(CCCNC(N)=O)C(=O)S)c(C)c1.
What is the InChIKey of 5-(carbamoylamino)-2-(2,4,6-trimethylanilino)pentanethioic S-acid?
The InChIKey is GNDLBEVIHVDOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-9-7-10(2)13(11(3)8-9)18-12(14(19)21)5-4-6-17-15(16)20/h7-8,12,18H,4-6H2,1-3H3,(H,19,21)(H3,16,17,20).
What are the key properties of 5-(carbamoylamino)-2-(2,4,6-trimethylanilino)pentanethioic S-acid?
5-(carbamoylamino)-2-(2,4,6-trimethylanilino)pentanethioic S-acid has a molecular weight of 309.44 g/mol, XLogP of 2.30, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carbamoylamino)-2-(2,4,6-trimethylanilino)pentanethioic S-acid is sourced from PubChem (CID 174421472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).