1-phenyl-3-(1H-pyrazol-4-ylmethyl)thiourea

C11H12N4S — CID 116507746

IUPAC1-phenyl-3-(1H-pyrazol-4-ylmethyl)thiourea
SMILESS=C(NCc1cn[nH]c1)Nc1ccccc1
InChIInChI=1S/C11H12N4S/c16-11(12-6-9-7-13-14-8-9)15-10-4-2-1-3-5-10/h1-5,7-8H,6H2,(H,13,14)(H2,12,15,16)
InChIKeyXPKUNNXZOWCRJO-UHFFFAOYSA-N
MW232.31 g/mol
LogP1.90
Rot. Bonds3

About 1-phenyl-3-(1H-pyrazol-4-ylmethyl)thiourea

1-phenyl-3-(1H-pyrazol-4-ylmethyl)thiourea (PubChem CID 116507746) has the molecular formula C11H12N4S and a molecular weight of 232.31 g/mol. Its IUPAC name is 1-phenyl-3-(1H-pyrazol-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-phenyl-3-(1H-pyrazol-4-ylmethyl)thiourea
PubChem CID116507746
Molecular FormulaC11H12N4S
Molecular Weight232.31 g/mol
Exact Mass232.08
IUPAC Name1-phenyl-3-(1H-pyrazol-4-ylmethyl)thiourea
SMILESS=C(NCc1cn[nH]c1)Nc1ccccc1
InChIInChI=1S/C11H12N4S/c16-11(12-6-9-7-13-14-8-9)15-10-4-2-1-3-5-10/h1-5,7-8H,6H2,(H,13,14)(H2,12,15,16)
InChIKeyXPKUNNXZOWCRJO-UHFFFAOYSA-N
XLogP1.90
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 51.90
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

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CID 804302
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CID 737300
4-phenyl-N-(1H-pyrazol-4-ylmethyl)butanamide
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1-phenyl-3-[[2,4,6-triethyl-3,5-bis[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea
CID 122215413
1-(4-acetylphenyl)-3-(1H-pyrazol-4-ylmethyl)urea
CID 61347792
1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-phenylthiourea
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3-amino-2-phenyl-N-(1H-pyrazol-4-ylmethyl)propanamide
CID 62877321
1-[(4-methoxyphenyl)methyl]-3-(phenylcarbamothioylamino)thiourea
CID 8618425
2-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide
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CID 135231159

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(1H-pyrazol-4-ylmethyl)thiourea?
The IUPAC name of 1-phenyl-3-(1H-pyrazol-4-ylmethyl)thiourea (CID 116507746) is 1-phenyl-3-(1H-pyrazol-4-ylmethyl)thiourea.
What is the SMILES notation for 1-phenyl-3-(1H-pyrazol-4-ylmethyl)thiourea?
The canonical SMILES for 1-phenyl-3-(1H-pyrazol-4-ylmethyl)thiourea is S=C(NCc1cn[nH]c1)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-(1H-pyrazol-4-ylmethyl)thiourea?
The InChIKey is XPKUNNXZOWCRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S/c16-11(12-6-9-7-13-14-8-9)15-10-4-2-1-3-5-10/h1-5,7-8H,6H2,(H,13,14)(H2,12,15,16).
What are the key properties of 1-phenyl-3-(1H-pyrazol-4-ylmethyl)thiourea?
1-phenyl-3-(1H-pyrazol-4-ylmethyl)thiourea has a molecular weight of 232.31 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(1H-pyrazol-4-ylmethyl)thiourea is sourced from PubChem (CID 116507746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).