5-methyl-2-(1,4-thiazepan-4-yl)benzenecarbothioamide

C13H18N2S2 — CID 107928635

IUPAC5-methyl-2-(1,4-thiazepan-4-yl)benzenecarbothioamide
SMILESCc1ccc(N2CCCSCC2)c(C(N)=S)c1
InChIInChI=1S/C13H18N2S2/c1-10-3-4-12(11(9-10)13(14)16)15-5-2-7-17-8-6-15/h3-4,9H,2,5-8H2,1H3,(H2,14,16)
InChIKeyMVDISVFDDSTXAQ-UHFFFAOYSA-N
MW266.44 g/mol
LogP2.57
Rot. Bonds2

About 5-methyl-2-(1,4-thiazepan-4-yl)benzenecarbothioamide

5-methyl-2-(1,4-thiazepan-4-yl)benzenecarbothioamide (PubChem CID 107928635) has the molecular formula C13H18N2S2 and a molecular weight of 266.44 g/mol. Its IUPAC name is 5-methyl-2-(1,4-thiazepan-4-yl)benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-(1,4-thiazepan-4-yl)benzenecarbothioamide
PubChem CID107928635
Molecular FormulaC13H18N2S2
Molecular Weight266.44 g/mol
Exact Mass266.09
IUPAC Name5-methyl-2-(1,4-thiazepan-4-yl)benzenecarbothioamide
SMILESCc1ccc(N2CCCSCC2)c(C(N)=S)c1
InChIInChI=1S/C13H18N2S2/c1-10-3-4-12(11(9-10)13(14)16)15-5-2-7-17-8-6-15/h3-4,9H,2,5-8H2,1H3,(H2,14,16)
InChIKeyMVDISVFDDSTXAQ-UHFFFAOYSA-N
XLogP2.57
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-methyl-2-(1,4-thiazepan-4-yl)benzenecarbothioamide 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

N'-hydroxy-5-methyl-2-(1,4-thiazepan-4-yl)benzenecarboximidamide
CID 114017220
2-(1,4-thiazepan-4-yl)benzenecarbothioamide
CID 61419535
2-(4-hydroxy-4-methylazepan-1-yl)-5-methylbenzenecarbothioamide
CID 107929385
5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
CID 107929367
2-[4-(1-hydroxyethyl)piperidin-1-yl]-5-methylbenzenecarbothioamide
CID 107929374
1-(4-methyl-2-prop-1-en-2-ylphenyl)pyrrolidine
CID 145007823
2-(3-ethoxypiperidin-1-yl)-5-methylbenzenecarbothioamide
CID 107928760
5-chloro-2-pyrrolidin-1-ylbenzenecarbothioamide
CID 62494678
2-[4-(2-hydroxyethoxy)piperidin-1-yl]-5-methylbenzenecarbothioamide
CID 107929191
2-(azocan-1-yl)-5-fluorobenzenecarbothioamide
CID 63675049
2-(azepan-1-yl)-5-chlorobenzenecarbothioamide
CID 62494679
5-methyl-2-piperidin-1-ylbenzenecarboximidamide
CID 107930307

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(1,4-thiazepan-4-yl)benzenecarbothioamide?
The IUPAC name of 5-methyl-2-(1,4-thiazepan-4-yl)benzenecarbothioamide (CID 107928635) is 5-methyl-2-(1,4-thiazepan-4-yl)benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-(1,4-thiazepan-4-yl)benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-(1,4-thiazepan-4-yl)benzenecarbothioamide is Cc1ccc(N2CCCSCC2)c(C(N)=S)c1.
What is the InChIKey of 5-methyl-2-(1,4-thiazepan-4-yl)benzenecarbothioamide?
The InChIKey is MVDISVFDDSTXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S2/c1-10-3-4-12(11(9-10)13(14)16)15-5-2-7-17-8-6-15/h3-4,9H,2,5-8H2,1H3,(H2,14,16).
What are the key properties of 5-methyl-2-(1,4-thiazepan-4-yl)benzenecarbothioamide?
5-methyl-2-(1,4-thiazepan-4-yl)benzenecarbothioamide has a molecular weight of 266.44 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(1,4-thiazepan-4-yl)benzenecarbothioamide is sourced from PubChem (CID 107928635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).