3-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide

C12H15ClN2OS2 — CID 102666137

IUPAC3-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCS(=O)CC2)c(Cl)c1
InChIInChI=1S/C12H15ClN2OS2/c13-11-7-9(12(14)17)1-2-10(11)8-15-3-5-18(16)6-4-15/h1-2,7H,3-6,8H2,(H2,14,17)
InChIKeyGUQXCJCBHTWGPR-UHFFFAOYSA-N
MW302.85 g/mol
LogP1.54
Rot. Bonds3

About 3-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide

3-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide (PubChem CID 102666137) has the molecular formula C12H15ClN2OS2 and a molecular weight of 302.85 g/mol. Its IUPAC name is 3-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide
PubChem CID102666137
Molecular FormulaC12H15ClN2OS2
Molecular Weight302.85 g/mol
Exact Mass302.03
IUPAC Name3-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCS(=O)CC2)c(Cl)c1
InChIInChI=1S/C12H15ClN2OS2/c13-11-7-9(12(14)17)1-2-10(11)8-15-3-5-18(16)6-4-15/h1-2,7H,3-6,8H2,(H2,14,17)
InChIKeyGUQXCJCBHTWGPR-UHFFFAOYSA-N
XLogP1.54
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.85
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide
CID 54977258
1-[(4-carbamothioyl-2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 102666009
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chlorobenzenecarbothioamide
CID 102666225
3-chloro-4-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102666281
N-[1-[(4-carbamothioyl-2-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide
CID 102666341
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-chlorobenzenecarbothioamide
CID 102666075
3-chloro-4-[(3,3-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 102666268
3-chloro-4-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 102666368
4-(azocan-1-ylmethyl)-3-chloro-N'-hydroxybenzenecarboximidamide
CID 102666797
3-chloro-4-[(4-iodopyrazol-1-yl)methyl]benzenecarbothioamide
CID 102666438
2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117422866
3-chloro-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide
CID 102667769

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide (CID 102666137) is 3-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide is NC(=S)c1ccc(CN2CCS(=O)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide?
The InChIKey is GUQXCJCBHTWGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS2/c13-11-7-9(12(14)17)1-2-10(11)8-15-3-5-18(16)6-4-15/h1-2,7H,3-6,8H2,(H2,14,17).
What are the key properties of 3-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide?
3-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide has a molecular weight of 302.85 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 102666137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).