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

C11H11ClN4S — CID 19401599

IUPAC1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)thiourea
SMILESCn1ccc(NC(=S)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C11H11ClN4S/c1-16-6-5-10(15-16)14-11(17)13-9-4-2-3-8(12)7-9/h2-7H,1H3,(H2,13,14,15,17)
InChIKeyPIRVWTSYOSRSBF-UHFFFAOYSA-N
MW266.76 g/mol
LogP2.88
Rot. Bonds2

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

1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)thiourea (PubChem CID 19401599) has the molecular formula C11H11ClN4S and a molecular weight of 266.76 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)thiourea
PubChem CID19401599
Molecular FormulaC11H11ClN4S
Molecular Weight266.76 g/mol
Exact Mass266.04
IUPAC Name1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)thiourea
SMILESCn1ccc(NC(=S)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C11H11ClN4S/c1-16-6-5-10(15-16)14-11(17)13-9-4-2-3-8(12)7-9/h2-7H,1H3,(H2,13,14,15,17)
InChIKeyPIRVWTSYOSRSBF-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-(3-chlorophenyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 17383740
1-(4-methylphenyl)-3-(1-methylpyrazol-3-yl)thiourea;molecular hydrogen
CID 153376996
1-methyl-3-(1-methylpyrazol-3-yl)thiourea
CID 19401616
1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 5017952
1-(1-benzylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)thiourea
CID 19401642
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401629
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568
1-(3-chlorophenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334374
1-carbamothioyl-3-(3-chlorophenyl)thiourea
CID 12932383
4-[(3-chlorophenyl)carbamothioylamino]-1-methylpyrazole-5-carboxylic acid
CID 19343563
1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 976499
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea
CID 19395113

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)thiourea (CID 19401599) is 1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)thiourea is Cn1ccc(NC(=S)Nc2cccc(Cl)c2)n1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)thiourea?
The InChIKey is PIRVWTSYOSRSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4S/c1-16-6-5-10(15-16)14-11(17)13-9-4-2-3-8(12)7-9/h2-7H,1H3,(H2,13,14,15,17).
What are the key properties of 1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)thiourea?
1-(3-chlorophenyl)-3-(1-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-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)thiourea is sourced from PubChem (CID 19401599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).