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

C18H19Cl2N3S — CID 3516162

IUPACN-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]-1,3-diazinane-1-carbothioamide
SMILESS=C(Nc1cccc(Cl)c1)N1CCCN(Cc2ccccc2Cl)C1
InChIInChI=1S/C18H19Cl2N3S/c19-15-6-3-7-16(11-15)21-18(24)23-10-4-9-22(13-23)12-14-5-1-2-8-17(14)20/h1-3,5-8,11H,4,9-10,12-13H2,(H,21,24)
InChIKeyAHFVGICBORHKSZ-UHFFFAOYSA-N
MW380.34 g/mol
LogP4.86
Rot. Bonds3

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

N-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]-1,3-diazinane-1-carbothioamide (PubChem CID 3516162) has the molecular formula C18H19Cl2N3S and a molecular weight of 380.34 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]-1,3-diazinane-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]-1,3-diazinane-1-carbothioamide
PubChem CID3516162
Molecular FormulaC18H19Cl2N3S
Molecular Weight380.34 g/mol
Exact Mass379.07
IUPAC NameN-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]-1,3-diazinane-1-carbothioamide
SMILESS=C(Nc1cccc(Cl)c1)N1CCCN(Cc2ccccc2Cl)C1
InChIInChI=1S/C18H19Cl2N3S/c19-15-6-3-7-16(11-15)21-18(24)23-10-4-9-22(13-23)12-14-5-1-2-8-17(14)20/h1-3,5-8,11H,4,9-10,12-13H2,(H,21,24)
InChIKeyAHFVGICBORHKSZ-UHFFFAOYSA-N
XLogP4.86
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]-1,3-diazinane-1-carbothioamide?
The IUPAC name of N-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]-1,3-diazinane-1-carbothioamide (CID 3516162) is N-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]-1,3-diazinane-1-carbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]-1,3-diazinane-1-carbothioamide?
The canonical SMILES for N-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]-1,3-diazinane-1-carbothioamide is S=C(Nc1cccc(Cl)c1)N1CCCN(Cc2ccccc2Cl)C1.
What is the InChIKey of N-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]-1,3-diazinane-1-carbothioamide?
The InChIKey is AHFVGICBORHKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3S/c19-15-6-3-7-16(11-15)21-18(24)23-10-4-9-22(13-23)12-14-5-1-2-8-17(14)20/h1-3,5-8,11H,4,9-10,12-13H2,(H,21,24).
What are the key properties of N-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]-1,3-diazinane-1-carbothioamide?
N-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]-1,3-diazinane-1-carbothioamide has a molecular weight of 380.34 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-[(2-chlorophenyl)methyl]-1,3-diazinane-1-carbothioamide is sourced from PubChem (CID 3516162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).