1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea

C12H13ClN4S — CID 19395134

IUPAC1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
SMILESCNC(=S)Nc1ccn(Cc2ccccc2Cl)n1
InChIInChI=1S/C12H13ClN4S/c1-14-12(18)15-11-6-7-17(16-11)8-9-4-2-3-5-10(9)13/h2-7H,8H2,1H3,(H2,14,15,16,18)
InChIKeyXVRVYPGOWZWPHA-UHFFFAOYSA-N
MW280.78 g/mol
LogP2.50
Rot. Bonds3

About 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea

1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea (PubChem CID 19395134) has the molecular formula C12H13ClN4S and a molecular weight of 280.78 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea.

Molecular Properties

Compound Name1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
PubChem CID19395134
Molecular FormulaC12H13ClN4S
Molecular Weight280.78 g/mol
Exact Mass280.05
IUPAC Name1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
SMILESCNC(=S)Nc1ccn(Cc2ccccc2Cl)n1
InChIInChI=1S/C12H13ClN4S/c1-14-12(18)15-11-6-7-17(16-11)8-9-4-2-3-5-10(9)13/h2-7H,8H2,1H3,(H2,14,15,16,18)
InChIKeyXVRVYPGOWZWPHA-UHFFFAOYSA-N
XLogP2.50
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 52.50
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-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea
CID 19395113
1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19397242
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19333435
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395136
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19327034
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19397061
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea
CID 19414904
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397366
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395363
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]thiourea
CID 19324866
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399295
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19285284

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea?
The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea (CID 19395134) is 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea.
What is the SMILES notation for 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea?
The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea is CNC(=S)Nc1ccn(Cc2ccccc2Cl)n1.
What is the InChIKey of 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea?
The InChIKey is XVRVYPGOWZWPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4S/c1-14-12(18)15-11-6-7-17(16-11)8-9-4-2-3-5-10(9)13/h2-7H,8H2,1H3,(H2,14,15,16,18).
What are the key properties of 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea?
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea has a molecular weight of 280.78 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea is sourced from PubChem (CID 19395134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).