N-(3-chlorophenyl)-3-[methyl-[(3-methylphenyl)carbamothioyl]amino]pyrazole-1-carbothioamide

C19H18ClN5S2 — CID 146507057

IUPACN-(3-chlorophenyl)-3-[methyl-[(3-methylphenyl)carbamothioyl]amino]pyrazole-1-carbothioamide
SMILESCc1cccc(NC(=S)N(C)c2ccn(C(=S)Nc3cccc(Cl)c3)n2)c1
InChIInChI=1S/C19H18ClN5S2/c1-13-5-3-7-15(11-13)21-18(26)24(2)17-9-10-25(23-17)19(27)22-16-8-4-6-14(20)12-16/h3-12H,1-2H3,(H,21,26)(H,22,27)
InChIKeyOUVJGNNEXQOVEP-UHFFFAOYSA-N
MW415.98 g/mol
LogP4.92
Rot. Bonds3

About N-(3-chlorophenyl)-3-[methyl-[(3-methylphenyl)carbamothioyl]amino]pyrazole-1-carbothioamide

N-(3-chlorophenyl)-3-[methyl-[(3-methylphenyl)carbamothioyl]amino]pyrazole-1-carbothioamide (PubChem CID 146507057) has the molecular formula C19H18ClN5S2 and a molecular weight of 415.98 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-[methyl-[(3-methylphenyl)carbamothioyl]amino]pyrazole-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-[methyl-[(3-methylphenyl)carbamothioyl]amino]pyrazole-1-carbothioamide
PubChem CID146507057
Molecular FormulaC19H18ClN5S2
Molecular Weight415.98 g/mol
Exact Mass415.07
IUPAC NameN-(3-chlorophenyl)-3-[methyl-[(3-methylphenyl)carbamothioyl]amino]pyrazole-1-carbothioamide
SMILESCc1cccc(NC(=S)N(C)c2ccn(C(=S)Nc3cccc(Cl)c3)n2)c1
InChIInChI=1S/C19H18ClN5S2/c1-13-5-3-7-15(11-13)21-18(26)24(2)17-9-10-25(23-17)19(27)22-16-8-4-6-14(20)12-16/h3-12H,1-2H3,(H,21,26)(H,22,27)
InChIKeyOUVJGNNEXQOVEP-UHFFFAOYSA-N
XLogP4.92
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.98
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-1,1-dimethylthiourea
CID 3667583
3-(3,5-dimethylphenyl)-1-methyl-1-(3-methylphenyl)thiourea
CID 71821658
N-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289602
1-(3-chlorophenyl)-3-(2-fluoro-5-methylphenyl)thiourea
CID 19687203
1-[(1,5-dimethylpyrazol-4-yl)methyl]-1-methyl-3-(3-methylphenyl)thiourea
CID 19454088
1,1-dibutyl-3-(3-chlorophenyl)thiourea
CID 3807195
4-(4-chlorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 19654424
1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)thiourea
CID 19401599
3-chloro-N-(3-methylphenyl)benzamide
CID 722373
3-(3,5-dichlorophenyl)-1-ethyl-1-(3-methylphenyl)thiourea
CID 3841531
N-(1-chloroethenyl)-3-methylaniline
CID 71411235
(3-chlorophenyl)thiourea
CID 2734794

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-3-[methyl-[(3-methylphenyl)carbamothioyl]amino]pyrazole-1-carbothioamide?
The IUPAC name of N-(3-chlorophenyl)-3-[methyl-[(3-methylphenyl)carbamothioyl]amino]pyrazole-1-carbothioamide (CID 146507057) is N-(3-chlorophenyl)-3-[methyl-[(3-methylphenyl)carbamothioyl]amino]pyrazole-1-carbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)-3-[methyl-[(3-methylphenyl)carbamothioyl]amino]pyrazole-1-carbothioamide?
The canonical SMILES for N-(3-chlorophenyl)-3-[methyl-[(3-methylphenyl)carbamothioyl]amino]pyrazole-1-carbothioamide is Cc1cccc(NC(=S)N(C)c2ccn(C(=S)Nc3cccc(Cl)c3)n2)c1.
What is the InChIKey of N-(3-chlorophenyl)-3-[methyl-[(3-methylphenyl)carbamothioyl]amino]pyrazole-1-carbothioamide?
The InChIKey is OUVJGNNEXQOVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5S2/c1-13-5-3-7-15(11-13)21-18(26)24(2)17-9-10-25(23-17)19(27)22-16-8-4-6-14(20)12-16/h3-12H,1-2H3,(H,21,26)(H,22,27).
What are the key properties of N-(3-chlorophenyl)-3-[methyl-[(3-methylphenyl)carbamothioyl]amino]pyrazole-1-carbothioamide?
N-(3-chlorophenyl)-3-[methyl-[(3-methylphenyl)carbamothioyl]amino]pyrazole-1-carbothioamide has a molecular weight of 415.98 g/mol, XLogP of 4.92, 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-[methyl-[(3-methylphenyl)carbamothioyl]amino]pyrazole-1-carbothioamide is sourced from PubChem (CID 146507057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).