2-[(3-chlorophenyl)methyl-methylamino]-4-methoxybenzenecarbothioamide

C16H17ClN2OS — CID 81297786

IUPAC2-[(3-chlorophenyl)methyl-methylamino]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(N(C)Cc2cccc(Cl)c2)c1
InChIInChI=1S/C16H17ClN2OS/c1-19(10-11-4-3-5-12(17)8-11)15-9-13(20-2)6-7-14(15)16(18)21/h3-9H,10H2,1-2H3,(H2,18,21)
InChIKeyGBKAIRJTZKYTMZ-UHFFFAOYSA-N
MW320.85 g/mol
LogP3.62
Rot. Bonds5

About 2-[(3-chlorophenyl)methyl-methylamino]-4-methoxybenzenecarbothioamide

2-[(3-chlorophenyl)methyl-methylamino]-4-methoxybenzenecarbothioamide (PubChem CID 81297786) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-methylamino]-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-methylamino]-4-methoxybenzenecarbothioamide
PubChem CID81297786
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name2-[(3-chlorophenyl)methyl-methylamino]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(N(C)Cc2cccc(Cl)c2)c1
InChIInChI=1S/C16H17ClN2OS/c1-19(10-11-4-3-5-12(17)8-11)15-9-13(20-2)6-7-14(15)16(18)21/h3-9H,10H2,1-2H3,(H2,18,21)
InChIKeyGBKAIRJTZKYTMZ-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-[benzyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306308
4-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 63092139
5-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 63518374
2-[(5-bromothiophen-3-yl)methyl-methylamino]-4-methoxybenzenecarbothioamide
CID 81306253
2-chloro-4-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 62948291
2-[2-hydroxyethyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306245
4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62301586
4-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzoic acid
CID 63513628
4-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzenecarbothioamide
CID 63083726
4-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarboximidamide
CID 63093863
4-chloro-2-N-[(3-methoxyphenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 115468715
2-[(3-chlorophenyl)methyl-methylamino]-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76939000

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-methylamino]-4-methoxybenzenecarbothioamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-methylamino]-4-methoxybenzenecarbothioamide (CID 81297786) is 2-[(3-chlorophenyl)methyl-methylamino]-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-methylamino]-4-methoxybenzenecarbothioamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-methylamino]-4-methoxybenzenecarbothioamide is COc1ccc(C(N)=S)c(N(C)Cc2cccc(Cl)c2)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-methylamino]-4-methoxybenzenecarbothioamide?
The InChIKey is GBKAIRJTZKYTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-19(10-11-4-3-5-12(17)8-11)15-9-13(20-2)6-7-14(15)16(18)21/h3-9H,10H2,1-2H3,(H2,18,21).
What are the key properties of 2-[(3-chlorophenyl)methyl-methylamino]-4-methoxybenzenecarbothioamide?
2-[(3-chlorophenyl)methyl-methylamino]-4-methoxybenzenecarbothioamide 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 2-[(3-chlorophenyl)methyl-methylamino]-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 81297786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).