2-chloro-4-(oxan-4-ylamino)benzenecarbothioamide

C12H15ClN2OS — CID 62948116

IUPAC2-chloro-4-(oxan-4-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCOCC2)cc1Cl
InChIInChI=1S/C12H15ClN2OS/c13-11-7-9(1-2-10(11)12(14)17)15-8-3-5-16-6-4-8/h1-2,7-8,15H,3-6H2,(H2,14,17)
InChIKeyDDVWJOHZFHZBCX-UHFFFAOYSA-N
MW270.79 g/mol
LogP2.57
Rot. Bonds3

About 2-chloro-4-(oxan-4-ylamino)benzenecarbothioamide

2-chloro-4-(oxan-4-ylamino)benzenecarbothioamide (PubChem CID 62948116) has the molecular formula C12H15ClN2OS and a molecular weight of 270.79 g/mol. Its IUPAC name is 2-chloro-4-(oxan-4-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(oxan-4-ylamino)benzenecarbothioamide
PubChem CID62948116
Molecular FormulaC12H15ClN2OS
Molecular Weight270.79 g/mol
Exact Mass270.06
IUPAC Name2-chloro-4-(oxan-4-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCOCC2)cc1Cl
InChIInChI=1S/C12H15ClN2OS/c13-11-7-9(1-2-10(11)12(14)17)15-8-3-5-16-6-4-8/h1-2,7-8,15H,3-6H2,(H2,14,17)
InChIKeyDDVWJOHZFHZBCX-UHFFFAOYSA-N
XLogP2.57
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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

2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide
CID 114546706
2-chloro-4-(cyclopentylamino)benzamide
CID 43736418
5-chloro-2-(oxan-4-ylamino)benzenecarbothioamide
CID 55080277
2-chloro-4-[(1-methylpiperidin-3-yl)amino]benzenecarbothioamide
CID 55154328
2-chloro-4-[(4-methyloxan-4-yl)amino]benzenecarbothioamide
CID 113491128
2-chloro-4-(oxolan-3-ylamino)benzoic acid
CID 80715849
2-chloro-4-[[4-(methylamino)cyclohexyl]amino]benzamide
CID 79111094
2-chloro-4-(1,4-dioxaspiro[4.5]decan-8-ylamino)benzamide
CID 43736506
N-(3-chloro-4-ethylphenyl)oxan-4-amine
CID 118362486
2-bromo-4-(cyclobutylamino)benzenecarbothioamide
CID 107277725
4-(cyclopentylamino)-2-methylbenzenecarbothioamide
CID 81278916
1-[2-amino-4-(oxan-4-ylamino)phenyl]ethanone
CID 113423204

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(oxan-4-ylamino)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(oxan-4-ylamino)benzenecarbothioamide (CID 62948116) is 2-chloro-4-(oxan-4-ylamino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(oxan-4-ylamino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(oxan-4-ylamino)benzenecarbothioamide is NC(=S)c1ccc(NC2CCOCC2)cc1Cl.
What is the InChIKey of 2-chloro-4-(oxan-4-ylamino)benzenecarbothioamide?
The InChIKey is DDVWJOHZFHZBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c13-11-7-9(1-2-10(11)12(14)17)15-8-3-5-16-6-4-8/h1-2,7-8,15H,3-6H2,(H2,14,17).
What are the key properties of 2-chloro-4-(oxan-4-ylamino)benzenecarbothioamide?
2-chloro-4-(oxan-4-ylamino)benzenecarbothioamide has a molecular weight of 270.79 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(oxan-4-ylamino)benzenecarbothioamide is sourced from PubChem (CID 62948116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).