3-chloro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide

C12H15ClN2OS — CID 55182376

IUPAC3-chloro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCC2CCCO2)c(Cl)c1
InChIInChI=1S/C12H15ClN2OS/c13-10-6-8(12(14)17)3-4-11(10)15-7-9-2-1-5-16-9/h3-4,6,9,15H,1-2,5,7H2,(H2,14,17)
InChIKeyVSMVOBDXCYUAFS-UHFFFAOYSA-N
MW270.79 g/mol
LogP2.57
Rot. Bonds4

About 3-chloro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide

3-chloro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide (PubChem CID 55182376) has the molecular formula C12H15ClN2OS and a molecular weight of 270.79 g/mol. Its IUPAC name is 3-chloro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide
PubChem CID55182376
Molecular FormulaC12H15ClN2OS
Molecular Weight270.79 g/mol
Exact Mass270.06
IUPAC Name3-chloro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCC2CCCO2)c(Cl)c1
InChIInChI=1S/C12H15ClN2OS/c13-10-6-8(12(14)17)3-4-11(10)15-7-9-2-1-5-16-9/h3-4,6,9,15H,1-2,5,7H2,(H2,14,17)
InChIKeyVSMVOBDXCYUAFS-UHFFFAOYSA-N
XLogP2.57
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.79
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid
CID 63087283
2,5-dichloro-4-methyl-N-(oxan-2-ylmethyl)aniline
CID 104726778
5-(carbamothioylamino)-2-(oxolan-2-ylmethylamino)benzoic acid
CID 169357000
2,6-dimethyl-4-(oxolan-2-ylmethylamino)pyridine-3-carbothioamide
CID 81061188
4-chloro-2-[2-(oxolan-2-yl)ethylamino]benzenecarbothioamide
CID 63093678
3-chloro-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63087278
4-chloro-3-(oxolan-2-ylmethylamino)benzenesulfonamide
CID 82836345
3-bromo-4-(oxolan-2-ylmethylamino)benzoic acid
CID 82800763
3-amino-4-(oxan-2-ylmethylamino)benzoic acid
CID 55013425
1-(4-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799811
4-(butylamino)-3-chlorobenzenecarbothioamide
CID 63088934
2,4-dibromo-N-(oxolan-2-ylmethyl)aniline
CID 60680681

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide (CID 55182376) is 3-chloro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide is NC(=S)c1ccc(NCC2CCCO2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide?
The InChIKey is VSMVOBDXCYUAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c13-10-6-8(12(14)17)3-4-11(10)15-7-9-2-1-5-16-9/h3-4,6,9,15H,1-2,5,7H2,(H2,14,17).
What are the key properties of 3-chloro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide?
3-chloro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide has a molecular weight of 270.79 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide is sourced from PubChem (CID 55182376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).