3-[(2-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-1,3-diazinane-1-carbothioamide

C20H24ClN3S — CID 4307930

IUPAC3-[(2-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-1,3-diazinane-1-carbothioamide
SMILESCc1ccc(C)c(NC(=S)N2CCCN(Cc3ccccc3Cl)C2)c1
InChIInChI=1S/C20H24ClN3S/c1-15-8-9-16(2)19(12-15)22-20(25)24-11-5-10-23(14-24)13-17-6-3-4-7-18(17)21/h3-4,6-9,12H,5,10-11,13-14H2,1-2H3,(H,22,25)
InChIKeyNLBDQKUZVSBCPR-UHFFFAOYSA-N
MW373.95 g/mol
LogP4.82
Rot. Bonds3

About 3-[(2-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-1,3-diazinane-1-carbothioamide

3-[(2-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-1,3-diazinane-1-carbothioamide (PubChem CID 4307930) has the molecular formula C20H24ClN3S and a molecular weight of 373.95 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-1,3-diazinane-1-carbothioamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-1,3-diazinane-1-carbothioamide
PubChem CID4307930
Molecular FormulaC20H24ClN3S
Molecular Weight373.95 g/mol
Exact Mass373.14
IUPAC Name3-[(2-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-1,3-diazinane-1-carbothioamide
SMILESCc1ccc(C)c(NC(=S)N2CCCN(Cc3ccccc3Cl)C2)c1
InChIInChI=1S/C20H24ClN3S/c1-15-8-9-16(2)19(12-15)22-20(25)24-11-5-10-23(14-24)13-17-6-3-4-7-18(17)21/h3-4,6-9,12H,5,10-11,13-14H2,1-2H3,(H,22,25)
InChIKeyNLBDQKUZVSBCPR-UHFFFAOYSA-N
XLogP4.82
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.95
LogP ≤ 54.82
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

N-(2-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide
CID 4073443
N-(5-chloro-2-methylphenyl)pyrrolidine-1-carbothioamide
CID 19653628
N-(5-chloro-2-methylphenyl)-1-[(2-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43921598
N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide
CID 19653661
1-[(E)-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea
CID 46372139
2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,5-dimethylphenyl)acetamide
CID 20921388
N-(2,5-dimethylphenyl)-3-methylpiperidine-1-carbothioamide
CID 3478080
3-[(4-fluorophenyl)methyl]-N-(2,4,6-trimethylphenyl)-1,3-diazinane-1-carbothioamide
CID 4095879
4-[(2-chlorophenyl)methyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
CID 134437755
4-acetyl-N-(2-chloro-4-methylphenyl)-1,4-diazepane-1-carbothioamide
CID 3550646
1-[(2-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 78758974
1-[(2-chlorophenyl)methyl]-N-(2,4-dimethylphenyl)piperidine-4-carboxamide
CID 45012369

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-1,3-diazinane-1-carbothioamide?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-1,3-diazinane-1-carbothioamide (CID 4307930) is 3-[(2-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-1,3-diazinane-1-carbothioamide.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-1,3-diazinane-1-carbothioamide?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-1,3-diazinane-1-carbothioamide is Cc1ccc(C)c(NC(=S)N2CCCN(Cc3ccccc3Cl)C2)c1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-1,3-diazinane-1-carbothioamide?
The InChIKey is NLBDQKUZVSBCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3S/c1-15-8-9-16(2)19(12-15)22-20(25)24-11-5-10-23(14-24)13-17-6-3-4-7-18(17)21/h3-4,6-9,12H,5,10-11,13-14H2,1-2H3,(H,22,25).
What are the key properties of 3-[(2-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-1,3-diazinane-1-carbothioamide?
3-[(2-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-1,3-diazinane-1-carbothioamide has a molecular weight of 373.95 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-N-(2,5-dimethylphenyl)-1,3-diazinane-1-carbothioamide is sourced from PubChem (CID 4307930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).