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

C16H22N4S — CID 19395020

IUPAC1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
SMILESCc1ccccc1Cn1ccc(NC(=S)NCC(C)C)n1
InChIInChI=1S/C16H22N4S/c1-12(2)10-17-16(21)18-15-8-9-20(19-15)11-14-7-5-4-6-13(14)3/h4-9,12H,10-11H2,1-3H3,(H2,17,18,19,21)
InChIKeyKIBYHUNKNSSCGD-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.18
Rot. Bonds5

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

1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea (PubChem CID 19395020) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
PubChem CID19395020
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
SMILESCc1ccccc1Cn1ccc(NC(=S)NCC(C)C)n1
InChIInChI=1S/C16H22N4S/c1-12(2)10-17-16(21)18-15-8-9-20(19-15)11-14-7-5-4-6-13(14)3/h4-9,12H,10-11H2,1-3H3,(H2,17,18,19,21)
InChIKeyKIBYHUNKNSSCGD-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-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
CID 19395220
1-(2-methylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 17382761
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395033
1-(4-butan-2-ylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19677241
1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19395055
1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19469256
1-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19469197
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19571960
1-(5-chloro-2-methylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 17374794
1-(1-ethyl-5-methylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19344538
ethyl 4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate
CID 19395023
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19344278

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea (CID 19395020) is 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea is Cc1ccccc1Cn1ccc(NC(=S)NCC(C)C)n1.
What is the InChIKey of 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea?
The InChIKey is KIBYHUNKNSSCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c1-12(2)10-17-16(21)18-15-8-9-20(19-15)11-14-7-5-4-6-13(14)3/h4-9,12H,10-11H2,1-3H3,(H2,17,18,19,21).
What are the key properties of 1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea?
1-[1-[(2-methylphenyl)methyl]pyrazol-3-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-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 19395020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).