1-[(2-methylpyrazol-3-yl)methyl]-3-phenylthiourea

C12H14N4S — CID 19326795

IUPAC1-[(2-methylpyrazol-3-yl)methyl]-3-phenylthiourea
SMILESCn1nccc1CNC(=S)Nc1ccccc1
InChIInChI=1S/C12H14N4S/c1-16-11(7-8-14-16)9-13-12(17)15-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H2,13,15,17)
InChIKeyVYAURFIENPWQNR-UHFFFAOYSA-N
MW246.34 g/mol
LogP1.91
Rot. Bonds3

About 1-[(2-methylpyrazol-3-yl)methyl]-3-phenylthiourea

1-[(2-methylpyrazol-3-yl)methyl]-3-phenylthiourea (PubChem CID 19326795) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is 1-[(2-methylpyrazol-3-yl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(2-methylpyrazol-3-yl)methyl]-3-phenylthiourea
PubChem CID19326795
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC Name1-[(2-methylpyrazol-3-yl)methyl]-3-phenylthiourea
SMILESCn1nccc1CNC(=S)Nc1ccccc1
InChIInChI=1S/C12H14N4S/c1-16-11(7-8-14-16)9-13-12(17)15-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H2,13,15,17)
InChIKeyVYAURFIENPWQNR-UHFFFAOYSA-N
XLogP1.91
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 51.91
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-[2-(2-methylpyrazol-3-yl)ethyl]-3-phenylthiourea
CID 104693343
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]thiourea
CID 19326815
1-(1,5-dimethylpyrazol-4-yl)-3-[(2-methylpyrazol-3-yl)methyl]thiourea
CID 19326845
3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]benzoic acid
CID 63303109
1-(1-methoxypropan-2-yl)-3-[(2-methylpyrazol-3-yl)methyl]thiourea
CID 115583338
N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 19292671
1-phenyl-3-(pyridin-2-ylmethyl)thiourea
CID 737300
1-[(4-bromophenyl)methyl]-3-phenylthiourea
CID 19057847
1-phenyl-3-[[2,4,6-triethyl-3,5-bis[(phenylcarbamothioylamino)methyl]phenyl]methyl]thiourea
CID 122215413
2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 110953727
2-amino-N-[(2-methylpyrazol-3-yl)methyl]-3-phenylpropanamide;hydrochloride
CID 119291636
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-phenylthiourea
CID 47950220

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpyrazol-3-yl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[(2-methylpyrazol-3-yl)methyl]-3-phenylthiourea (CID 19326795) is 1-[(2-methylpyrazol-3-yl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(2-methylpyrazol-3-yl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[(2-methylpyrazol-3-yl)methyl]-3-phenylthiourea is Cn1nccc1CNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[(2-methylpyrazol-3-yl)methyl]-3-phenylthiourea?
The InChIKey is VYAURFIENPWQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S/c1-16-11(7-8-14-16)9-13-12(17)15-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H2,13,15,17).
What are the key properties of 1-[(2-methylpyrazol-3-yl)methyl]-3-phenylthiourea?
1-[(2-methylpyrazol-3-yl)methyl]-3-phenylthiourea has a molecular weight of 246.34 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpyrazol-3-yl)methyl]-3-phenylthiourea is sourced from PubChem (CID 19326795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).