2-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide

C15H15ClN2S — CID 61417210

IUPAC2-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1ccccc1Cl)c1ccccc1C(N)=S
InChIInChI=1S/C15H15ClN2S/c1-18(10-11-6-2-4-8-13(11)16)14-9-5-3-7-12(14)15(17)19/h2-9H,10H2,1H3,(H2,17,19)
InChIKeyUKRJUEVOTWFAGQ-UHFFFAOYSA-N
MW290.82 g/mol
LogP3.61
Rot. Bonds4

About 2-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide

2-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide (PubChem CID 61417210) has the molecular formula C15H15ClN2S and a molecular weight of 290.82 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide
PubChem CID61417210
Molecular FormulaC15H15ClN2S
Molecular Weight290.82 g/mol
Exact Mass290.06
IUPAC Name2-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1ccccc1Cl)c1ccccc1C(N)=S
InChIInChI=1S/C15H15ClN2S/c1-18(10-11-6-2-4-8-13(11)16)14-9-5-3-7-12(14)15(17)19/h2-9H,10H2,1H3,(H2,17,19)
InChIKeyUKRJUEVOTWFAGQ-UHFFFAOYSA-N
XLogP3.61
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 53.61
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-chloro-4-methylphenyl)methyl-methylamino]benzenecarbothioamide
CID 106863542
2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 61420434
2-[(2,3-dichlorophenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 107306598
3-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 55139827
2-[(2-chlorophenyl)methyl-methylamino]-5-fluorobenzenecarboximidamide
CID 63673253
N-[(2-chlorophenyl)methyl]-2-(ethylaminomethyl)-N-methylaniline
CID 61416767
5-chloro-2-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 62493688
2-chlorobenzenecarbothioamide
CID 139147259
4-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62301587
5-bromo-2-[(2-bromophenyl)methyl-methylamino]benzenecarbothioamide
CID 114891434
5-fluoro-2-[(2-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 63673025
2-[methyl-[(5-methyl-3-pyridinyl)methyl]amino]benzenecarbothioamide
CID 102881207

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide (CID 61417210) is 2-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide is CN(Cc1ccccc1Cl)c1ccccc1C(N)=S.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide?
The InChIKey is UKRJUEVOTWFAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2S/c1-18(10-11-6-2-4-8-13(11)16)14-9-5-3-7-12(14)15(17)19/h2-9H,10H2,1H3,(H2,17,19).
What are the key properties of 2-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide?
2-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide has a molecular weight of 290.82 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 61417210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).