1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)thiourea

C16H22N4S — CID 19344014

IUPAC1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)thiourea
SMILESCc1cccc(Cn2cc(NC(=S)NCC(C)C)cn2)c1
InChIInChI=1S/C16H22N4S/c1-12(2)8-17-16(21)19-15-9-18-20(11-15)10-14-6-4-5-13(3)7-14/h4-7,9,11-12H,8,10H2,1-3H3,(H2,17,19,21)
InChIKeyUHAKQFZRKTYOAW-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.18
Rot. Bonds5

About 1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)thiourea

1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)thiourea (PubChem CID 19344014) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)thiourea
PubChem CID19344014
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)thiourea
SMILESCc1cccc(Cn2cc(NC(=S)NCC(C)C)cn2)c1
InChIInChI=1S/C16H22N4S/c1-12(2)8-17-16(21)19-15-9-18-20(11-15)10-14-6-4-5-13(3)7-14/h4-7,9,11-12H,8,10H2,1-3H3,(H2,17,19,21)
InChIKeyUHAKQFZRKTYOAW-UHFFFAOYSA-N
XLogP3.18
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.18
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-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19344054
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)thiourea
CID 19679381
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-(3-methylphenyl)thiourea
CID 19344175
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-ethylthiourea
CID 19344162
2,5-dimethyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 19336310
1-[(2S)-butan-2-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 51391449
1-(3-chlorophenyl)-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344144
1-(1-benzylpyrazol-4-yl)-3-(4-propan-2-ylphenyl)thiourea
CID 17298835
1-ethyl-5-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]pyrazole-4-carboxamide
CID 19280821
N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
CID 19336158
N'-(1-benzylpyrazol-4-yl)-N-[(2R)-2-(3-methylphenyl)propyl]oxamide
CID 96539661
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343051

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)thiourea (CID 19344014) is 1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)thiourea is Cc1cccc(Cn2cc(NC(=S)NCC(C)C)cn2)c1.
What is the InChIKey of 1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)thiourea?
The InChIKey is UHAKQFZRKTYOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-12(2)8-17-16(21)19-15-9-18-20(11-15)10-14-6-4-5-13(3)7-14/h4-7,9,11-12H,8,10H2,1-3H3,(H2,17,19,21).
What are the key properties of 1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)thiourea?
1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)thiourea has a molecular weight of 302.45 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 19344014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).