(3S)-5-(ethylcarbamothioylamino)-3-methylpentanamide

C9H19N3OS — CID 173107683

IUPAC(3S)-5-(ethylcarbamothioylamino)-3-methylpentanamide
SMILESCCNC(=S)NCC[C@H](C)CC(N)=O
InChIInChI=1S/C9H19N3OS/c1-3-11-9(14)12-5-4-7(2)6-8(10)13/h7H,3-6H2,1-2H3,(H2,10,13)(H2,11,12,14)/t7-/m0/s1
InChIKeyFAYTWIBXUNLBST-ZETCQYMHSA-N
MW217.34 g/mol
LogP0.37
Rot. Bonds6

About (3S)-5-(ethylcarbamothioylamino)-3-methylpentanamide

(3S)-5-(ethylcarbamothioylamino)-3-methylpentanamide (PubChem CID 173107683) has the molecular formula C9H19N3OS and a molecular weight of 217.34 g/mol. Its IUPAC name is (3S)-5-(ethylcarbamothioylamino)-3-methylpentanamide.

Molecular Properties

Compound Name(3S)-5-(ethylcarbamothioylamino)-3-methylpentanamide
PubChem CID173107683
Molecular FormulaC9H19N3OS
Molecular Weight217.34 g/mol
Exact Mass217.12
IUPAC Name(3S)-5-(ethylcarbamothioylamino)-3-methylpentanamide
SMILESCCNC(=S)NCC[C@H](C)CC(N)=O
InChIInChI=1S/C9H19N3OS/c1-3-11-9(14)12-5-4-7(2)6-8(10)13/h7H,3-6H2,1-2H3,(H2,10,13)(H2,11,12,14)/t7-/m0/s1
InChIKeyFAYTWIBXUNLBST-ZETCQYMHSA-N
XLogP0.37
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S)-5-(ethylcarbamothioylamino)-3-methylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(ethylcarbamothioylamino)-3-methylpentanamide?
The IUPAC name of (3S)-5-(ethylcarbamothioylamino)-3-methylpentanamide (CID 173107683) is (3S)-5-(ethylcarbamothioylamino)-3-methylpentanamide.
What is the SMILES notation for (3S)-5-(ethylcarbamothioylamino)-3-methylpentanamide?
The canonical SMILES for (3S)-5-(ethylcarbamothioylamino)-3-methylpentanamide is CCNC(=S)NCC[C@H](C)CC(N)=O.
What is the InChIKey of (3S)-5-(ethylcarbamothioylamino)-3-methylpentanamide?
The InChIKey is FAYTWIBXUNLBST-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H19N3OS/c1-3-11-9(14)12-5-4-7(2)6-8(10)13/h7H,3-6H2,1-2H3,(H2,10,13)(H2,11,12,14)/t7-/m0/s1.
What are the key properties of (3S)-5-(ethylcarbamothioylamino)-3-methylpentanamide?
(3S)-5-(ethylcarbamothioylamino)-3-methylpentanamide has a molecular weight of 217.34 g/mol, XLogP of 0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(ethylcarbamothioylamino)-3-methylpentanamide is sourced from PubChem (CID 173107683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).