1-(4-chlorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea

C12H13ClN4S — CID 5270684

IUPAC1-(4-chlorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea
SMILESCc1n[nH]c(C)c1NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN4S/c1-7-11(8(2)17-16-7)15-12(18)14-10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyZPTBXWFWTBGIQQ-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.49
Rot. Bonds2

About 1-(4-chlorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea

1-(4-chlorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea (PubChem CID 5270684) has the molecular formula C12H13ClN4S and a molecular weight of 280.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea
PubChem CID5270684
Molecular FormulaC12H13ClN4S
Molecular Weight280.78 g/mol
Exact Mass280.05
IUPAC Name1-(4-chlorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea
SMILESCc1n[nH]c(C)c1NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN4S/c1-7-11(8(2)17-16-7)15-12(18)14-10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyZPTBXWFWTBGIQQ-UHFFFAOYSA-N
XLogP3.49
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-tert-butyl-1H-pyrazol-3-yl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
CID 1862276
1-(4-chlorophenyl)-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea
CID 135679508
4-((m-Chlorophenyl)azo)-3,5-dimethylthiopyrazole-1-carboxamide
CID 3034566
4-((p-Chlorophenyl)azo)-3,5-dimethylthiopyrazole-1-carboxamide
CID 3034567
4-((p-Chlorophenyl)azo)-3,5-dimethylpyrazole
CID 199055
AC1Ljdm9
CID 972523
1-(4-chlorophenyl)-3-[(Z)-1H-pyrazol-5-ylmethylideneamino]thiourea
CID 135473029
1-(3-chloro-4-fluorophenyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)thiourea
CID 971449
1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methylphenyl)thiourea
CID 4776648
1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(2-fluorophenyl)thiourea
CID 5270691
4-(4-chlorophenyl)-5-(1H-pyrazol-3-yl)-4H-1,2,4-triazole-3-thiol
CID 4916096
N-(4-chlorophenyl)-N'-(1,3,5-trimethylpyrazole-4-yl)urea
CID 17282087

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea (CID 5270684) is 1-(4-chlorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea is Cc1n[nH]c(C)c1NC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea?
The InChIKey is ZPTBXWFWTBGIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4S/c1-7-11(8(2)17-16-7)15-12(18)14-10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 1-(4-chlorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea?
1-(4-chlorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea has a molecular weight of 280.78 g/mol, XLogP of 3.49, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea is sourced from PubChem (CID 5270684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).