4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide

C16H17ClN2OS — CID 63092139

IUPAC4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
SMILESCOc1ccc(CN(C)c2cc(Cl)ccc2C(N)=S)cc1
InChIInChI=1S/C16H17ClN2OS/c1-19(10-11-3-6-13(20-2)7-4-11)15-9-12(17)5-8-14(15)16(18)21/h3-9H,10H2,1-2H3,(H2,18,21)
InChIKeyXSSVBEKBKZSRAU-UHFFFAOYSA-N
MW320.85 g/mol
LogP3.62
Rot. Bonds5

About 4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide

4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide (PubChem CID 63092139) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
PubChem CID63092139
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
SMILESCOc1ccc(CN(C)c2cc(Cl)ccc2C(N)=S)cc1
InChIInChI=1S/C16H17ClN2OS/c1-19(10-11-3-6-13(20-2)7-4-11)15-9-12(17)5-8-14(15)16(18)21/h3-9H,10H2,1-2H3,(H2,18,21)
InChIKeyXSSVBEKBKZSRAU-UHFFFAOYSA-N
XLogP3.62
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chlorophenyl)methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 81297786
2-[benzyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306308
4-chloro-2-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide
CID 63092480
4-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
CID 63083726
2-[(4-bromophenyl)methyl-methylamino]-5-chlorobenzenecarbothioamide
CID 63518893
2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 81306253
5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzaldehyde
CID 114844036
5-chloro-2-[(4-methoxyphenyl)methoxy]benzenecarbothioamide
CID 62494579
methyl 3-(2-carbamothioyl-5-chloro-N-methylanilino)propanoate
CID 55182527
2-[2-hydroxyethyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306245
5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 62493898
5-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 63518374

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide?
The IUPAC name of 4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide (CID 63092139) is 4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide is COc1ccc(CN(C)c2cc(Cl)ccc2C(N)=S)cc1.
What is the InChIKey of 4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide?
The InChIKey is XSSVBEKBKZSRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-19(10-11-3-6-13(20-2)7-4-11)15-9-12(17)5-8-14(15)16(18)21/h3-9H,10H2,1-2H3,(H2,18,21).
What are the key properties of 4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide?
4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide has a molecular weight of 320.85 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 63092139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).