2-methyl-3-(1,4-thiazepan-4-yl)propanethioamide

C9H18N2S2 — CID 61419559

IUPAC2-methyl-3-(1,4-thiazepan-4-yl)propanethioamide
SMILESCC(CN1CCCSCC1)C(N)=S
InChIInChI=1S/C9H18N2S2/c1-8(9(10)12)7-11-3-2-5-13-6-4-11/h8H,2-7H2,1H3,(H2,10,12)
InChIKeyMSKFMJUPKLHGQN-UHFFFAOYSA-N
MW218.39 g/mol
LogP1.35
Rot. Bonds3

About 2-methyl-3-(1,4-thiazepan-4-yl)propanethioamide

2-methyl-3-(1,4-thiazepan-4-yl)propanethioamide (PubChem CID 61419559) has the molecular formula C9H18N2S2 and a molecular weight of 218.39 g/mol. Its IUPAC name is 2-methyl-3-(1,4-thiazepan-4-yl)propanethioamide.

Molecular Properties

Compound Name2-methyl-3-(1,4-thiazepan-4-yl)propanethioamide
PubChem CID61419559
Molecular FormulaC9H18N2S2
Molecular Weight218.39 g/mol
Exact Mass218.09
IUPAC Name2-methyl-3-(1,4-thiazepan-4-yl)propanethioamide
SMILESCC(CN1CCCSCC1)C(N)=S
InChIInChI=1S/C9H18N2S2/c1-8(9(10)12)7-11-3-2-5-13-6-4-11/h8H,2-7H2,1H3,(H2,10,12)
InChIKeyMSKFMJUPKLHGQN-UHFFFAOYSA-N
XLogP1.35
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.39
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-3-(1,4-thiazepan-4-yl)propanethioamide with MolForge

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

Launch Full Analysis

Related Compounds

CID 103368585
CID 103368585
CID 107455210
CID 107455210
CID 43296655
CID 43296655
CID 55056311
CID 55056311
CID 61418669
CID 61418669
CID 61419395
CID 61419395
CID 61419452
CID 61419452
CID 61419560
CID 61419560
CID 61419827
CID 61419827
CID 61691278
CID 61691278
CID 62412404
CID 62412404
CID 62412580
CID 62412580

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1,4-thiazepan-4-yl)propanethioamide?
The IUPAC name of 2-methyl-3-(1,4-thiazepan-4-yl)propanethioamide (CID 61419559) is 2-methyl-3-(1,4-thiazepan-4-yl)propanethioamide.
What is the SMILES notation for 2-methyl-3-(1,4-thiazepan-4-yl)propanethioamide?
The canonical SMILES for 2-methyl-3-(1,4-thiazepan-4-yl)propanethioamide is CC(CN1CCCSCC1)C(N)=S.
What is the InChIKey of 2-methyl-3-(1,4-thiazepan-4-yl)propanethioamide?
The InChIKey is MSKFMJUPKLHGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S2/c1-8(9(10)12)7-11-3-2-5-13-6-4-11/h8H,2-7H2,1H3,(H2,10,12).
What are the key properties of 2-methyl-3-(1,4-thiazepan-4-yl)propanethioamide?
2-methyl-3-(1,4-thiazepan-4-yl)propanethioamide has a molecular weight of 218.39 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1,4-thiazepan-4-yl)propanethioamide is sourced from PubChem (CID 61419559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).