2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide

C17H19ClN2S — CID 62497708

IUPAC2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide
SMILESCC(C)c1ccc(CNc2cccc(Cl)c2C(N)=S)cc1
InChIInChI=1S/C17H19ClN2S/c1-11(2)13-8-6-12(7-9-13)10-20-15-5-3-4-14(18)16(15)17(19)21/h3-9,11,20H,10H2,1-2H3,(H2,19,21)
InChIKeyPIORRFLWEBCCDT-UHFFFAOYSA-N
MW318.87 g/mol
LogP4.71
Rot. Bonds5

About 2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide

2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide (PubChem CID 62497708) has the molecular formula C17H19ClN2S and a molecular weight of 318.87 g/mol. Its IUPAC name is 2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide
PubChem CID62497708
Molecular FormulaC17H19ClN2S
Molecular Weight318.87 g/mol
Exact Mass318.10
IUPAC Name2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide
SMILESCC(C)c1ccc(CNc2cccc(Cl)c2C(N)=S)cc1
InChIInChI=1S/C17H19ClN2S/c1-11(2)13-8-6-12(7-9-13)10-20-15-5-3-4-14(18)16(15)17(19)21/h3-9,11,20H,10H2,1-2H3,(H2,19,21)
InChIKeyPIORRFLWEBCCDT-UHFFFAOYSA-N
XLogP4.71
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 54.71
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-[(4-methylphenyl)methylamino]benzenecarbothioamide
CID 62500937
3-chloro-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
CID 104834390
2-chloro-6-[(2-chlorophenyl)methylamino]benzenecarbothioamide
CID 62500756
3-chloro-2-N,2-N-dimethyl-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
CID 43739761
2-chloro-6-(5-methylhexylamino)benzenecarbothioamide
CID 113287503
2-[[4-(aminomethyl)phenyl]methylamino]-6-chlorobenzamide
CID 81089935
2-chloro-6-(4-methylpentan-2-ylamino)benzenecarbothioamide
CID 62502774
2-chloro-6-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide
CID 55079469
2-chloro-6-(3-phenylpropylamino)benzenecarbothioamide
CID 62495977
2-(2-carbamothioyl-3-chloroanilino)-N,N-dimethylacetamide
CID 62502616
2-chloro-6-[3-(diethylamino)propylamino]benzenecarbothioamide
CID 62501763
2-chloro-6-[(2-methylpyrimidin-4-yl)methylamino]benzenecarbothioamide
CID 62496023

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide?
The IUPAC name of 2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide (CID 62497708) is 2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide is CC(C)c1ccc(CNc2cccc(Cl)c2C(N)=S)cc1.
What is the InChIKey of 2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide?
The InChIKey is PIORRFLWEBCCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2S/c1-11(2)13-8-6-12(7-9-13)10-20-15-5-3-4-14(18)16(15)17(19)21/h3-9,11,20H,10H2,1-2H3,(H2,19,21).
What are the key properties of 2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide?
2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide has a molecular weight of 318.87 g/mol, XLogP of 4.71, 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-propan-2-ylphenyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 62497708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).