4-(1,4-thiazepan-4-ylsulfonyl)benzenecarbothioamide

C12H16N2O2S3 — CID 61419371

IUPAC4-(1,4-thiazepan-4-ylsulfonyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)N2CCCSCC2)cc1
InChIInChI=1S/C12H16N2O2S3/c13-12(17)10-2-4-11(5-3-10)19(15,16)14-6-1-8-18-9-7-14/h2-5H,1,6-9H2,(H2,13,17)
InChIKeyMALBYOUOLMUXQQ-UHFFFAOYSA-N
MW316.47 g/mol
LogP1.45
Rot. Bonds3

About 4-(1,4-thiazepan-4-ylsulfonyl)benzenecarbothioamide

4-(1,4-thiazepan-4-ylsulfonyl)benzenecarbothioamide (PubChem CID 61419371) has the molecular formula C12H16N2O2S3 and a molecular weight of 316.47 g/mol. Its IUPAC name is 4-(1,4-thiazepan-4-ylsulfonyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(1,4-thiazepan-4-ylsulfonyl)benzenecarbothioamide
PubChem CID61419371
Molecular FormulaC12H16N2O2S3
Molecular Weight316.47 g/mol
Exact Mass316.04
IUPAC Name4-(1,4-thiazepan-4-ylsulfonyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)N2CCCSCC2)cc1
InChIInChI=1S/C12H16N2O2S3/c13-12(17)10-2-4-11(5-3-10)19(15,16)14-6-1-8-18-9-7-14/h2-5H,1,6-9H2,(H2,13,17)
InChIKeyMALBYOUOLMUXQQ-UHFFFAOYSA-N
XLogP1.45
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61418861
4-(4-propan-2-ylphenyl)sulfonyl-1,4-thiazepane
CID 86992430
2-methyl-5-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61419001
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
4-[3-(dimethylamino)pyrrolidin-1-yl]sulfonylbenzenecarbothioamide
CID 63515136
4-[3-(2-hydroxyethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
CID 107227408
2-fluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid
CID 61073207
4-piperazin-1-ylsulfonylbenzamide
CID 7131265
1-methyl-4-(1,4-thiazepan-4-ylsulfonyl)pyrrole-2-carboxamide
CID 86992432
4-[3-chloro-4-(chloromethyl)phenyl]sulfonyl-1,4-thiazepane
CID 107091043
(4-piperazin-1-ylsulfonylphenyl)thiourea
CID 169360083
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-thiazepan-4-ylsulfonyl)benzenecarbothioamide?
The IUPAC name of 4-(1,4-thiazepan-4-ylsulfonyl)benzenecarbothioamide (CID 61419371) is 4-(1,4-thiazepan-4-ylsulfonyl)benzenecarbothioamide.
What is the SMILES notation for 4-(1,4-thiazepan-4-ylsulfonyl)benzenecarbothioamide?
The canonical SMILES for 4-(1,4-thiazepan-4-ylsulfonyl)benzenecarbothioamide is NC(=S)c1ccc(S(=O)(=O)N2CCCSCC2)cc1.
What is the InChIKey of 4-(1,4-thiazepan-4-ylsulfonyl)benzenecarbothioamide?
The InChIKey is MALBYOUOLMUXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S3/c13-12(17)10-2-4-11(5-3-10)19(15,16)14-6-1-8-18-9-7-14/h2-5H,1,6-9H2,(H2,13,17).
What are the key properties of 4-(1,4-thiazepan-4-ylsulfonyl)benzenecarbothioamide?
4-(1,4-thiazepan-4-ylsulfonyl)benzenecarbothioamide has a molecular weight of 316.47 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-thiazepan-4-ylsulfonyl)benzenecarbothioamide is sourced from PubChem (CID 61419371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).