3-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]benzenecarbothioamide

C16H16Cl2N2S — CID 107306426

IUPAC3-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]benzenecarbothioamide
SMILESCN(Cc1cccc(C(N)=S)c1)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C16H16Cl2N2S/c1-20(10-13-6-3-7-14(17)15(13)18)9-11-4-2-5-12(8-11)16(19)21/h2-8H,9-10H2,1H3,(H2,19,21)
InChIKeyPHYIFQPLPUIJHC-UHFFFAOYSA-N
MW339.29 g/mol
LogP4.26
Rot. Bonds5

About 3-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]benzenecarbothioamide

3-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]benzenecarbothioamide (PubChem CID 107306426) has the molecular formula C16H16Cl2N2S and a molecular weight of 339.29 g/mol. Its IUPAC name is 3-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]benzenecarbothioamide
PubChem CID107306426
Molecular FormulaC16H16Cl2N2S
Molecular Weight339.29 g/mol
Exact Mass338.04
IUPAC Name3-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]benzenecarbothioamide
SMILESCN(Cc1cccc(C(N)=S)c1)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C16H16Cl2N2S/c1-20(10-13-6-3-7-14(17)15(13)18)9-11-4-2-5-12(8-11)16(19)21/h2-8H,9-10H2,1H3,(H2,19,21)
InChIKeyPHYIFQPLPUIJHC-UHFFFAOYSA-N
XLogP4.26
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 54.26
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

1-[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-methylphenyl)methyl]methanamine
CID 155549012
1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-N-[(2,3-dichlorophenyl)methyl]methanamine
CID 155521148
1-[(2S,5S)-2-(3,4-dichlorophenyl)-5-(3-methylphenyl)pyrrolidin-1-yl]-2,2-dimethylpropane-1-thione
CID 146163721
3,4-dichloro-N-[(3,4-dichlorophenyl)methyl]benzenecarbothioamide
CID 176426128
1-[(2,3-Dichlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1-methylthiourea
CID 8467189
3-[[(2,3-Dichlorophenyl)methyl-methylamino]methyl]-4-fluorobenzonitrile
CID 24573389
N-[(2,3-dichlorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 29790824
[3-[[(3-Chlorophenyl)methyl-methylamino]methyl]-4-fluorophenyl]methanamine
CID 61413332
3-[[(3-Chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzenecarbothioamide
CID 61413387
4-[[(3-Chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzenecarbothioamide
CID 61413526
3-[[(4-Chlorophenyl)methyl-methylamino]methyl]-4-fluorobenzenecarbothioamide
CID 61415171
[3-[[(2-Chlorophenyl)methyl-methylamino]methyl]-4-fluorophenyl]methanamine
CID 61417140

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]benzenecarbothioamide (CID 107306426) is 3-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]benzenecarbothioamide is CN(Cc1cccc(C(N)=S)c1)Cc1cccc(Cl)c1Cl.
What is the InChIKey of 3-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]benzenecarbothioamide?
The InChIKey is PHYIFQPLPUIJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2S/c1-20(10-13-6-3-7-14(17)15(13)18)9-11-4-2-5-12(8-11)16(19)21/h2-8H,9-10H2,1H3,(H2,19,21).
What are the key properties of 3-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]benzenecarbothioamide?
3-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]benzenecarbothioamide has a molecular weight of 339.29 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]benzenecarbothioamide is sourced from PubChem (CID 107306426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).