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

C16H17ClN2S — CID 106863542

IUPAC2-[(2-chloro-4-methylphenyl)methyl-methylamino]benzenecarbothioamide
SMILESCc1ccc(CN(C)c2ccccc2C(N)=S)c(Cl)c1
InChIInChI=1S/C16H17ClN2S/c1-11-7-8-12(14(17)9-11)10-19(2)15-6-4-3-5-13(15)16(18)20/h3-9H,10H2,1-2H3,(H2,18,20)
InChIKeySETKSQFDNMCAFG-UHFFFAOYSA-N
MW304.85 g/mol
LogP3.92
Rot. Bonds4

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

2-[(2-chloro-4-methylphenyl)methyl-methylamino]benzenecarbothioamide (PubChem CID 106863542) has the molecular formula C16H17ClN2S and a molecular weight of 304.85 g/mol. Its IUPAC name is 2-[(2-chloro-4-methylphenyl)methyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(2-chloro-4-methylphenyl)methyl-methylamino]benzenecarbothioamide
PubChem CID106863542
Molecular FormulaC16H17ClN2S
Molecular Weight304.85 g/mol
Exact Mass304.08
IUPAC Name2-[(2-chloro-4-methylphenyl)methyl-methylamino]benzenecarbothioamide
SMILESCc1ccc(CN(C)c2ccccc2C(N)=S)c(Cl)c1
InChIInChI=1S/C16H17ClN2S/c1-11-7-8-12(14(17)9-11)10-19(2)15-6-4-3-5-13(15)16(18)20/h3-9H,10H2,1-2H3,(H2,18,20)
InChIKeySETKSQFDNMCAFG-UHFFFAOYSA-N
XLogP3.92
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.85
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 61417210
3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide
CID 102666208
4-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62301587
2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 61420434
2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzenecarbothioamide
CID 102881207
4-methyl-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62301586
1-[(2-chloro-4-methylphenyl)methyl]-1-methylhydrazine
CID 142181266
2-(2-chloro-4-methylphenyl)ethanethioamide
CID 106863362
2-[(2-chloro-4-methylphenoxy)methyl]benzenecarbothioamide
CID 55104289
5-bromo-2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 114891434
3-chloro-4-[(N,2-dimethylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102666909
5-chloro-2-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 62493688

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methylphenyl)methyl-methylamino]benzenecarbothioamide?
The IUPAC name of 2-[(2-chloro-4-methylphenyl)methyl-methylamino]benzenecarbothioamide (CID 106863542) is 2-[(2-chloro-4-methylphenyl)methyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-[(2-chloro-4-methylphenyl)methyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 2-[(2-chloro-4-methylphenyl)methyl-methylamino]benzenecarbothioamide is Cc1ccc(CN(C)c2ccccc2C(N)=S)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-methylphenyl)methyl-methylamino]benzenecarbothioamide?
The InChIKey is SETKSQFDNMCAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2S/c1-11-7-8-12(14(17)9-11)10-19(2)15-6-4-3-5-13(15)16(18)20/h3-9H,10H2,1-2H3,(H2,18,20).
What are the key properties of 2-[(2-chloro-4-methylphenyl)methyl-methylamino]benzenecarbothioamide?
2-[(2-chloro-4-methylphenyl)methyl-methylamino]benzenecarbothioamide has a molecular weight of 304.85 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methylphenyl)methyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 106863542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).