1-(3-chloro-4-methylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea

C12H13ClN4S — CID 935003

IUPAC1-(3-chloro-4-methylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea
SMILESCc1cc(NC(=S)Nc2ccc(C)c(Cl)c2)n[nH]1
InChIInChI=1S/C12H13ClN4S/c1-7-3-4-9(6-10(7)13)14-12(18)15-11-5-8(2)16-17-11/h3-6H,1-2H3,(H3,14,15,16,17,18)
InChIKeyMOZOOFLWQXDTSP-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.49
Rot. Bonds2

About 1-(3-chloro-4-methylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea

1-(3-chloro-4-methylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea (PubChem CID 935003) has the molecular formula C12H13ClN4S and a molecular weight of 280.78 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea
PubChem CID935003
Molecular FormulaC12H13ClN4S
Molecular Weight280.78 g/mol
Exact Mass280.05
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea
SMILESCc1cc(NC(=S)Nc2ccc(C)c(Cl)c2)n[nH]1
InChIInChI=1S/C12H13ClN4S/c1-7-3-4-9(6-10(7)13)14-12(18)15-11-5-8(2)16-17-11/h3-6H,1-2H3,(H3,14,15,16,17,18)
InChIKeyMOZOOFLWQXDTSP-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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea (CID 935003) is 1-(3-chloro-4-methylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea is Cc1cc(NC(=S)Nc2ccc(C)c(Cl)c2)n[nH]1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea?
The InChIKey is MOZOOFLWQXDTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4S/c1-7-3-4-9(6-10(7)13)14-12(18)15-11-5-8(2)16-17-11/h3-6H,1-2H3,(H3,14,15,16,17,18).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea?
1-(3-chloro-4-methylphenyl)-3-(5-methyl-1H-pyrazol-3-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-(3-chloro-4-methylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea is sourced from PubChem (CID 935003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).