N-(3-chlorophenyl)-3-[(3-chlorophenyl)carbamothioyl-methylamino]pyrazole-1-carbothioamide

C18H15Cl2N5S2 — CID 146507024

IUPACN-(3-chlorophenyl)-3-[(3-chlorophenyl)carbamothioyl-methylamino]pyrazole-1-carbothioamide
SMILESCN(C(=S)Nc1cccc(Cl)c1)c1ccn(C(=S)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C18H15Cl2N5S2/c1-24(17(26)21-14-6-2-4-12(19)10-14)16-8-9-25(23-16)18(27)22-15-7-3-5-13(20)11-15/h2-11H,1H3,(H,21,26)(H,22,27)
InChIKeyGPMMSZSMNBRDRX-UHFFFAOYSA-N
MW436.39 g/mol
LogP5.27
Rot. Bonds3

About N-(3-chlorophenyl)-3-[(3-chlorophenyl)carbamothioyl-methylamino]pyrazole-1-carbothioamide

N-(3-chlorophenyl)-3-[(3-chlorophenyl)carbamothioyl-methylamino]pyrazole-1-carbothioamide (PubChem CID 146507024) has the molecular formula C18H15Cl2N5S2 and a molecular weight of 436.39 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-[(3-chlorophenyl)carbamothioyl-methylamino]pyrazole-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-[(3-chlorophenyl)carbamothioyl-methylamino]pyrazole-1-carbothioamide
PubChem CID146507024
Molecular FormulaC18H15Cl2N5S2
Molecular Weight436.39 g/mol
Exact Mass435.01
IUPAC NameN-(3-chlorophenyl)-3-[(3-chlorophenyl)carbamothioyl-methylamino]pyrazole-1-carbothioamide
SMILESCN(C(=S)Nc1cccc(Cl)c1)c1ccn(C(=S)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C18H15Cl2N5S2/c1-24(17(26)21-14-6-2-4-12(19)10-14)16-8-9-25(23-16)18(27)22-15-7-3-5-13(20)11-15/h2-11H,1H3,(H,21,26)(H,22,27)
InChIKeyGPMMSZSMNBRDRX-UHFFFAOYSA-N
XLogP5.27
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.39
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-chlorophenyl)-3-[(3-chlorophenyl)carbamothioyl-methylamino]pyrazole-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-[(3-chlorophenyl)carbamothioyl-methylamino]pyrazole-1-carbothioamide?
The IUPAC name of N-(3-chlorophenyl)-3-[(3-chlorophenyl)carbamothioyl-methylamino]pyrazole-1-carbothioamide (CID 146507024) is N-(3-chlorophenyl)-3-[(3-chlorophenyl)carbamothioyl-methylamino]pyrazole-1-carbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-[(3-chlorophenyl)carbamothioyl-methylamino]pyrazole-1-carbothioamide?
The canonical SMILES for N-(3-chlorophenyl)-3-[(3-chlorophenyl)carbamothioyl-methylamino]pyrazole-1-carbothioamide is CN(C(=S)Nc1cccc(Cl)c1)c1ccn(C(=S)Nc2cccc(Cl)c2)n1.
What is the InChIKey of N-(3-chlorophenyl)-3-[(3-chlorophenyl)carbamothioyl-methylamino]pyrazole-1-carbothioamide?
The InChIKey is GPMMSZSMNBRDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5S2/c1-24(17(26)21-14-6-2-4-12(19)10-14)16-8-9-25(23-16)18(27)22-15-7-3-5-13(20)11-15/h2-11H,1H3,(H,21,26)(H,22,27).
What are the key properties of N-(3-chlorophenyl)-3-[(3-chlorophenyl)carbamothioyl-methylamino]pyrazole-1-carbothioamide?
N-(3-chlorophenyl)-3-[(3-chlorophenyl)carbamothioyl-methylamino]pyrazole-1-carbothioamide has a molecular weight of 436.39 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-[(3-chlorophenyl)carbamothioyl-methylamino]pyrazole-1-carbothioamide is sourced from PubChem (CID 146507024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).