2-chloro-6-(1-cyclopropylethylamino)benzenecarbothioamide

C12H15ClN2S — CID 62502790

IUPAC2-chloro-6-(1-cyclopropylethylamino)benzenecarbothioamide
SMILESCC(Nc1cccc(Cl)c1C(N)=S)C1CC1
InChIInChI=1S/C12H15ClN2S/c1-7(8-5-6-8)15-10-4-2-3-9(13)11(10)12(14)16/h2-4,7-8,15H,5-6H2,1H3,(H2,14,16)
InChIKeyIXNCUUGOJHHWOR-UHFFFAOYSA-N
MW254.79 g/mol
LogP3.18
Rot. Bonds4

About 2-chloro-6-(1-cyclopropylethylamino)benzenecarbothioamide

2-chloro-6-(1-cyclopropylethylamino)benzenecarbothioamide (PubChem CID 62502790) has the molecular formula C12H15ClN2S and a molecular weight of 254.79 g/mol. Its IUPAC name is 2-chloro-6-(1-cyclopropylethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-(1-cyclopropylethylamino)benzenecarbothioamide
PubChem CID62502790
Molecular FormulaC12H15ClN2S
Molecular Weight254.79 g/mol
Exact Mass254.06
IUPAC Name2-chloro-6-(1-cyclopropylethylamino)benzenecarbothioamide
SMILESCC(Nc1cccc(Cl)c1C(N)=S)C1CC1
InChIInChI=1S/C12H15ClN2S/c1-7(8-5-6-8)15-10-4-2-3-9(13)11(10)12(14)16/h2-4,7-8,15H,5-6H2,1H3,(H2,14,16)
InChIKeyIXNCUUGOJHHWOR-UHFFFAOYSA-N
XLogP3.18
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.79
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(1-cyclopropylethyl)-2-methylaniline
CID 43192017
2-chloro-6-(4-methylpentan-2-ylamino)benzenecarbothioamide
CID 62502774
2-bromo-3-chloro-N-(1-cyclopropylethyl)aniline
CID 103477842
2-chloro-6-[1-(furan-2-yl)ethylamino]benzenecarbothioamide
CID 55079374
2-chloro-6-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide
CID 62497175
3-chloro-1-N-(1-cyclohexylethyl)benzene-1,2-diamine
CID 113458617
2-chloro-6-(thiolan-3-ylamino)benzenecarbothioamide
CID 103063232
2-chloro-6-(3-chloro-2-fluoroanilino)benzenecarbothioamide
CID 62502117
2-chloro-6-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 62501422
2-bromo-6-(dicyclopropylmethylamino)benzenecarbothioamide
CID 114882131
2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide
CID 62497708
2-chloro-6-[(3-methylsulfanylcyclopentyl)amino]benzenecarbothioamide
CID 114123377

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(1-cyclopropylethylamino)benzenecarbothioamide?
The IUPAC name of 2-chloro-6-(1-cyclopropylethylamino)benzenecarbothioamide (CID 62502790) is 2-chloro-6-(1-cyclopropylethylamino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-(1-cyclopropylethylamino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-(1-cyclopropylethylamino)benzenecarbothioamide is CC(Nc1cccc(Cl)c1C(N)=S)C1CC1.
What is the InChIKey of 2-chloro-6-(1-cyclopropylethylamino)benzenecarbothioamide?
The InChIKey is IXNCUUGOJHHWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2S/c1-7(8-5-6-8)15-10-4-2-3-9(13)11(10)12(14)16/h2-4,7-8,15H,5-6H2,1H3,(H2,14,16).
What are the key properties of 2-chloro-6-(1-cyclopropylethylamino)benzenecarbothioamide?
2-chloro-6-(1-cyclopropylethylamino)benzenecarbothioamide has a molecular weight of 254.79 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(1-cyclopropylethylamino)benzenecarbothioamide is sourced from PubChem (CID 62502790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).