(3S)-3-amino-2-oxo-N-prop-2-enylazepane-1-carbothioamide

C10H17N3OS — CID 141083757

IUPAC(3S)-3-amino-2-oxo-N-prop-2-enylazepane-1-carbothioamide
SMILESC=CCNC(=S)N1CCCC[C@H](N)C1=O
InChIInChI=1S/C10H17N3OS/c1-2-6-12-10(15)13-7-4-3-5-8(11)9(13)14/h2,8H,1,3-7,11H2,(H,12,15)/t8-/m0/s1
InChIKeyRTXZKZPMJFRJCK-QMMMGPOBSA-N
MW227.33 g/mol
LogP0.39
Rot. Bonds2

About (3S)-3-amino-2-oxo-N-prop-2-enylazepane-1-carbothioamide

(3S)-3-amino-2-oxo-N-prop-2-enylazepane-1-carbothioamide (PubChem CID 141083757) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is (3S)-3-amino-2-oxo-N-prop-2-enylazepane-1-carbothioamide.

Molecular Properties

Compound Name(3S)-3-amino-2-oxo-N-prop-2-enylazepane-1-carbothioamide
PubChem CID141083757
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC Name(3S)-3-amino-2-oxo-N-prop-2-enylazepane-1-carbothioamide
SMILESC=CCNC(=S)N1CCCC[C@H](N)C1=O
InChIInChI=1S/C10H17N3OS/c1-2-6-12-10(15)13-7-4-3-5-8(11)9(13)14/h2,8H,1,3-7,11H2,(H,12,15)/t8-/m0/s1
InChIKeyRTXZKZPMJFRJCK-QMMMGPOBSA-N
XLogP0.39
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2-oxo-N-prop-2-enylazepane-1-carbothioamide?
The IUPAC name of (3S)-3-amino-2-oxo-N-prop-2-enylazepane-1-carbothioamide (CID 141083757) is (3S)-3-amino-2-oxo-N-prop-2-enylazepane-1-carbothioamide.
What is the SMILES notation for (3S)-3-amino-2-oxo-N-prop-2-enylazepane-1-carbothioamide?
The canonical SMILES for (3S)-3-amino-2-oxo-N-prop-2-enylazepane-1-carbothioamide is C=CCNC(=S)N1CCCC[C@H](N)C1=O.
What is the InChIKey of (3S)-3-amino-2-oxo-N-prop-2-enylazepane-1-carbothioamide?
The InChIKey is RTXZKZPMJFRJCK-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17N3OS/c1-2-6-12-10(15)13-7-4-3-5-8(11)9(13)14/h2,8H,1,3-7,11H2,(H,12,15)/t8-/m0/s1.
What are the key properties of (3S)-3-amino-2-oxo-N-prop-2-enylazepane-1-carbothioamide?
(3S)-3-amino-2-oxo-N-prop-2-enylazepane-1-carbothioamide has a molecular weight of 227.33 g/mol, XLogP of 0.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2-oxo-N-prop-2-enylazepane-1-carbothioamide is sourced from PubChem (CID 141083757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).