1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)thiourea

C11H11ClN4S — CID 2808811

IUPAC1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)thiourea
SMILESCn1nccc1NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN4S/c1-16-10(6-7-13-16)15-11(17)14-9-4-2-8(12)3-5-9/h2-7H,1H3,(H2,14,15,17)
InChIKeyFZJKBSCSZMZFEX-UHFFFAOYSA-N
MW266.76 g/mol
LogP2.88
Rot. Bonds2

About 1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)thiourea

1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)thiourea (PubChem CID 2808811) has the molecular formula C11H11ClN4S and a molecular weight of 266.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)thiourea
PubChem CID2808811
Molecular FormulaC11H11ClN4S
Molecular Weight266.76 g/mol
Exact Mass266.04
IUPAC Name1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)thiourea
SMILESCn1nccc1NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN4S/c1-16-10(6-7-13-16)15-11(17)14-9-4-2-8(12)3-5-9/h2-7H,1H3,(H2,14,15,17)
InChIKeyFZJKBSCSZMZFEX-UHFFFAOYSA-N
XLogP2.88
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.76
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Methylpyrazol-3-yl)-3-phenylurea
CID 2808767
N-(4-chlorophenyl)-N'-(1-methyl-1H-pyrazol-5-yl)urea
CID 2808768
(2E)-N-(2,4-dichlorophenyl)-2-[(1,3-dimethyl-1H-pyrazol-4-yl)methylidene]hydrazinecarbothioamide
CID 6884492
N-(4-chlorophenyl)-N'-(1-methyl-1H-pyrazol-3-yl)urea
CID 2807713
1-(2,4-Dichlorophenyl)-3-(1-methyl-3-pyrazolyl)urea
CID 970792
1-(2,3-Dichlorophenyl)-3-(2-methylpyrazol-3-yl)urea
CID 2808879
N-(3-chlorophenyl)-N'-(1-methyl-1H-pyrazol-5-yl)urea
CID 2808886
1-(4-Chlorophenyl)-3-(2,5-dimethylpyrazol-3-yl)urea
CID 2818774
4-(4-chlorophenyl)-5-(1,3-dimethyl-1H-pyrazol-4-yl)-4H-1,2,4-triazole-3-thiol
CID 842639
1-(4-chlorophenyl)-3-[(E)-1-(1H-pyrazol-5-yl)ethylideneamino]thiourea
CID 135679508
1-(4-Bromo-1-methylpyrazol-5-yl)-3-(4-chlorophenyl)urea
CID 2808947
7-Chloro-2-methyl-2,4-dihydro-2,3,4,9-tetraaza-benzo[f]azulen-10-ylamine
CID 135759095

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)thiourea (CID 2808811) is 1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)thiourea is Cn1nccc1NC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)thiourea?
The InChIKey is FZJKBSCSZMZFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4S/c1-16-10(6-7-13-16)15-11(17)14-9-4-2-8(12)3-5-9/h2-7H,1H3,(H2,14,15,17).
What are the key properties of 1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)thiourea?
1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)thiourea has a molecular weight of 266.76 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)thiourea is sourced from PubChem (CID 2808811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).