2-chloro-6-(4-methylpentan-2-ylamino)benzenecarbothioamide

C13H19ClN2S — CID 62502774

IUPAC2-chloro-6-(4-methylpentan-2-ylamino)benzenecarbothioamide
SMILESCC(C)CC(C)Nc1cccc(Cl)c1C(N)=S
InChIInChI=1S/C13H19ClN2S/c1-8(2)7-9(3)16-11-6-4-5-10(14)12(11)13(15)17/h4-6,8-9,16H,7H2,1-3H3,(H2,15,17)
InChIKeyLUJYQHRBMLEPPB-UHFFFAOYSA-N
MW270.83 g/mol
LogP3.82
Rot. Bonds5

About 2-chloro-6-(4-methylpentan-2-ylamino)benzenecarbothioamide

2-chloro-6-(4-methylpentan-2-ylamino)benzenecarbothioamide (PubChem CID 62502774) has the molecular formula C13H19ClN2S and a molecular weight of 270.83 g/mol. Its IUPAC name is 2-chloro-6-(4-methylpentan-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-(4-methylpentan-2-ylamino)benzenecarbothioamide
PubChem CID62502774
Molecular FormulaC13H19ClN2S
Molecular Weight270.83 g/mol
Exact Mass270.10
IUPAC Name2-chloro-6-(4-methylpentan-2-ylamino)benzenecarbothioamide
SMILESCC(C)CC(C)Nc1cccc(Cl)c1C(N)=S
InChIInChI=1S/C13H19ClN2S/c1-8(2)7-9(3)16-11-6-4-5-10(14)12(11)13(15)17/h4-6,8-9,16H,7H2,1-3H3,(H2,15,17)
InChIKeyLUJYQHRBMLEPPB-UHFFFAOYSA-N
XLogP3.82
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.83
LogP ≤ 53.82
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

2-chloro-6-(1-cyclopropylethylamino)benzenecarbothioamide
CID 62502790
2-chloro-6-[1-(furan-2-yl)ethylamino]benzenecarbothioamide
CID 55079374
2-chloro-6-(5-methylhexylamino)benzenecarbothioamide
CID 113287503
2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide
CID 62497708
2-chloro-6-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide
CID 55079469
2-chloro-6-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide
CID 62497175
2-chloro-6-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 62501422
2-chloro-6-(3-chloro-2-fluoroanilino)benzenecarbothioamide
CID 62502117
2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide
CID 62500756
2-chloro-6-[(4-methylphenyl)methylamino]benzenecarbothioamide
CID 62500937
2-chloro-6-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62495818
2-(2-carbamothioyl-3-chloroanilino)-N,N-dimethylacetamide
CID 62502616

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(4-methylpentan-2-ylamino)benzenecarbothioamide?
The IUPAC name of 2-chloro-6-(4-methylpentan-2-ylamino)benzenecarbothioamide (CID 62502774) is 2-chloro-6-(4-methylpentan-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-(4-methylpentan-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-(4-methylpentan-2-ylamino)benzenecarbothioamide is CC(C)CC(C)Nc1cccc(Cl)c1C(N)=S.
What is the InChIKey of 2-chloro-6-(4-methylpentan-2-ylamino)benzenecarbothioamide?
The InChIKey is LUJYQHRBMLEPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2S/c1-8(2)7-9(3)16-11-6-4-5-10(14)12(11)13(15)17/h4-6,8-9,16H,7H2,1-3H3,(H2,15,17).
What are the key properties of 2-chloro-6-(4-methylpentan-2-ylamino)benzenecarbothioamide?
2-chloro-6-(4-methylpentan-2-ylamino)benzenecarbothioamide has a molecular weight of 270.83 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4-methylpentan-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 62502774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).