1-[1-(4-hydroxybutyl)pyrazol-3-yl]-3-phenylthiourea

C14H18N4OS — CID 54015027

IUPAC1-[1-(4-hydroxybutyl)pyrazol-3-yl]-3-phenylthiourea
SMILESOCCCCn1ccc(NC(=S)Nc2ccccc2)n1
InChIInChI=1S/C14H18N4OS/c19-11-5-4-9-18-10-8-13(17-18)16-14(20)15-12-6-2-1-3-7-12/h1-3,6-8,10,19H,4-5,9,11H2,(H2,15,16,17,20)
InChIKeyKVALBMBOUWJDLS-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.46
Rot. Bonds6

About 1-[1-(4-hydroxybutyl)pyrazol-3-yl]-3-phenylthiourea

1-[1-(4-hydroxybutyl)pyrazol-3-yl]-3-phenylthiourea (PubChem CID 54015027) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-[1-(4-hydroxybutyl)pyrazol-3-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[1-(4-hydroxybutyl)pyrazol-3-yl]-3-phenylthiourea
PubChem CID54015027
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name1-[1-(4-hydroxybutyl)pyrazol-3-yl]-3-phenylthiourea
SMILESOCCCCn1ccc(NC(=S)Nc2ccccc2)n1
InChIInChI=1S/C14H18N4OS/c19-11-5-4-9-18-10-8-13(17-18)16-14(20)15-12-6-2-1-3-7-12/h1-3,6-8,10,19H,4-5,9,11H2,(H2,15,16,17,20)
InChIKeyKVALBMBOUWJDLS-UHFFFAOYSA-N
XLogP2.46
TPSA62.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzylpyrazol-3-yl)-3-(4-fluorophenyl)thiourea
CID 17284114
N-[1-(3-hydroxypropyl)pyrazol-3-yl]-2-(1-phenylpyrazol-3-yl)acetamide
CID 166379982
1-(1-benzylpyrazol-3-yl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395285
N-[1-(2-hydroxyethyl)pyrazol-3-yl]acetamide
CID 141183209
1-(1-benzylpyrazol-4-yl)-3-(1-methylpyrazol-3-yl)thiourea
CID 19401642
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395033
1-(3-chlorophenyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 17383740
1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19395055
3-[3-(carbamothioylamino)pyrazol-1-yl]propanoic acid
CID 86610341
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea
CID 19395113
1-(4-ethylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea
CID 19399205
ethyl 4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate
CID 19395023

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-hydroxybutyl)pyrazol-3-yl]-3-phenylthiourea?
The IUPAC name of 1-[1-(4-hydroxybutyl)pyrazol-3-yl]-3-phenylthiourea (CID 54015027) is 1-[1-(4-hydroxybutyl)pyrazol-3-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[1-(4-hydroxybutyl)pyrazol-3-yl]-3-phenylthiourea?
The canonical SMILES for 1-[1-(4-hydroxybutyl)pyrazol-3-yl]-3-phenylthiourea is OCCCCn1ccc(NC(=S)Nc2ccccc2)n1.
What is the InChIKey of 1-[1-(4-hydroxybutyl)pyrazol-3-yl]-3-phenylthiourea?
The InChIKey is KVALBMBOUWJDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c19-11-5-4-9-18-10-8-13(17-18)16-14(20)15-12-6-2-1-3-7-12/h1-3,6-8,10,19H,4-5,9,11H2,(H2,15,16,17,20).
What are the key properties of 1-[1-(4-hydroxybutyl)pyrazol-3-yl]-3-phenylthiourea?
1-[1-(4-hydroxybutyl)pyrazol-3-yl]-3-phenylthiourea has a molecular weight of 290.39 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-hydroxybutyl)pyrazol-3-yl]-3-phenylthiourea is sourced from PubChem (CID 54015027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).