4-[(2,4-dichlorophenyl)methyl-methylamino]benzenecarbothioamide

C15H14Cl2N2S — CID 62970876

IUPAC4-[(2,4-dichlorophenyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1ccc(Cl)cc1Cl)c1ccc(C(N)=S)cc1
InChIInChI=1S/C15H14Cl2N2S/c1-19(9-11-2-5-12(16)8-14(11)17)13-6-3-10(4-7-13)15(18)20/h2-8H,9H2,1H3,(H2,18,20)
InChIKeyMSBXASRPNLVOEM-UHFFFAOYSA-N
MW325.26 g/mol
LogP4.26
Rot. Bonds4

About 4-[(2,4-dichlorophenyl)methyl-methylamino]benzenecarbothioamide

4-[(2,4-dichlorophenyl)methyl-methylamino]benzenecarbothioamide (PubChem CID 62970876) has the molecular formula C15H14Cl2N2S and a molecular weight of 325.26 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)methyl-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)methyl-methylamino]benzenecarbothioamide
PubChem CID62970876
Molecular FormulaC15H14Cl2N2S
Molecular Weight325.26 g/mol
Exact Mass324.03
IUPAC Name4-[(2,4-dichlorophenyl)methyl-methylamino]benzenecarbothioamide
SMILESCN(Cc1ccc(Cl)cc1Cl)c1ccc(C(N)=S)cc1
InChIInChI=1S/C15H14Cl2N2S/c1-19(9-11-2-5-12(16)8-14(11)17)13-6-3-10(4-7-13)15(18)20/h2-8H,9H2,1H3,(H2,18,20)
InChIKeyMSBXASRPNLVOEM-UHFFFAOYSA-N
XLogP4.26
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
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

3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarbothioamide
CID 102666205
4-[(2-chloro-4-methylphenyl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 106863831
4-[(2,5-dichlorophenyl)methyl-methylamino]benzenecarboximidamide
CID 65317772
3-chloro-4-[(N,2,4-trimethylanilino)methyl]benzenecarbothioamide
CID 102666208
3-[(2-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 55139827
3-chloro-4-[[cyclopropyl(methyl)amino]methyl]benzenecarbothioamide
CID 102666037
1-[(2,4-dichlorophenyl)methyl]-1-methylhydrazine
CID 82282939
4-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 61418085
N-(chloromethyl)-1-(2,4-dichlorophenyl)-N-methylmethanamine
CID 115263252
3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarboximidamide
CID 102667882
4-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
CID 43564551
4-[[bis(2-methylpropyl)amino]methyl]-3-chlorobenzenecarbothioamide
CID 102666086

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)methyl-methylamino]benzenecarbothioamide?
The IUPAC name of 4-[(2,4-dichlorophenyl)methyl-methylamino]benzenecarbothioamide (CID 62970876) is 4-[(2,4-dichlorophenyl)methyl-methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)methyl-methylamino]benzenecarbothioamide?
The canonical SMILES for 4-[(2,4-dichlorophenyl)methyl-methylamino]benzenecarbothioamide is CN(Cc1ccc(Cl)cc1Cl)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[(2,4-dichlorophenyl)methyl-methylamino]benzenecarbothioamide?
The InChIKey is MSBXASRPNLVOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2S/c1-19(9-11-2-5-12(16)8-14(11)17)13-6-3-10(4-7-13)15(18)20/h2-8H,9H2,1H3,(H2,18,20).
What are the key properties of 4-[(2,4-dichlorophenyl)methyl-methylamino]benzenecarbothioamide?
4-[(2,4-dichlorophenyl)methyl-methylamino]benzenecarbothioamide has a molecular weight of 325.26 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)methyl-methylamino]benzenecarbothioamide is sourced from PubChem (CID 62970876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).