N-(3-chlorophenyl)-3-[[2-(3-chlorophenyl)ethanethioyl]-methylamino]pyrazole-1-carbothioamide

C19H16Cl2N4S2 — CID 163747298

IUPACN-(3-chlorophenyl)-3-[[2-(3-chlorophenyl)ethanethioyl]-methylamino]pyrazole-1-carbothioamide
SMILESCN(C(=S)Cc1cccc(Cl)c1)c1ccn(C(=S)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C19H16Cl2N4S2/c1-24(18(26)11-13-4-2-5-14(20)10-13)17-8-9-25(23-17)19(27)22-16-7-3-6-15(21)12-16/h2-10,12H,11H2,1H3,(H,22,27)
InChIKeyLMYNTSNEVWQWNV-UHFFFAOYSA-N
MW435.41 g/mol
LogP5.44
Rot. Bonds4

About N-(3-chlorophenyl)-3-[[2-(3-chlorophenyl)ethanethioyl]-methylamino]pyrazole-1-carbothioamide

N-(3-chlorophenyl)-3-[[2-(3-chlorophenyl)ethanethioyl]-methylamino]pyrazole-1-carbothioamide (PubChem CID 163747298) has the molecular formula C19H16Cl2N4S2 and a molecular weight of 435.41 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-[[2-(3-chlorophenyl)ethanethioyl]-methylamino]pyrazole-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-[[2-(3-chlorophenyl)ethanethioyl]-methylamino]pyrazole-1-carbothioamide
PubChem CID163747298
Molecular FormulaC19H16Cl2N4S2
Molecular Weight435.41 g/mol
Exact Mass434.02
IUPAC NameN-(3-chlorophenyl)-3-[[2-(3-chlorophenyl)ethanethioyl]-methylamino]pyrazole-1-carbothioamide
SMILESCN(C(=S)Cc1cccc(Cl)c1)c1ccn(C(=S)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C19H16Cl2N4S2/c1-24(18(26)11-13-4-2-5-14(20)10-13)17-8-9-25(23-17)19(27)22-16-7-3-6-15(21)12-16/h2-10,12H,11H2,1H3,(H,22,27)
InChIKeyLMYNTSNEVWQWNV-UHFFFAOYSA-N
XLogP5.44
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.41
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-chlorophenyl)ethanethioyl]-methylamino]pyrazole-1-carbothioamide?
The IUPAC name of N-(3-chlorophenyl)-3-[[2-(3-chlorophenyl)ethanethioyl]-methylamino]pyrazole-1-carbothioamide (CID 163747298) is N-(3-chlorophenyl)-3-[[2-(3-chlorophenyl)ethanethioyl]-methylamino]pyrazole-1-carbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-[[2-(3-chlorophenyl)ethanethioyl]-methylamino]pyrazole-1-carbothioamide?
The canonical SMILES for N-(3-chlorophenyl)-3-[[2-(3-chlorophenyl)ethanethioyl]-methylamino]pyrazole-1-carbothioamide is CN(C(=S)Cc1cccc(Cl)c1)c1ccn(C(=S)Nc2cccc(Cl)c2)n1.
What is the InChIKey of N-(3-chlorophenyl)-3-[[2-(3-chlorophenyl)ethanethioyl]-methylamino]pyrazole-1-carbothioamide?
The InChIKey is LMYNTSNEVWQWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4S2/c1-24(18(26)11-13-4-2-5-14(20)10-13)17-8-9-25(23-17)19(27)22-16-7-3-6-15(21)12-16/h2-10,12H,11H2,1H3,(H,22,27).
What are the key properties of N-(3-chlorophenyl)-3-[[2-(3-chlorophenyl)ethanethioyl]-methylamino]pyrazole-1-carbothioamide?
N-(3-chlorophenyl)-3-[[2-(3-chlorophenyl)ethanethioyl]-methylamino]pyrazole-1-carbothioamide has a molecular weight of 435.41 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-[[2-(3-chlorophenyl)ethanethioyl]-methylamino]pyrazole-1-carbothioamide is sourced from PubChem (CID 163747298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).