1-(1-benzyl-5-methylpyrazol-3-yl)-3-(2-phenylethyl)thiourea

C20H22N4S — CID 19403651

IUPAC1-(1-benzyl-5-methylpyrazol-3-yl)-3-(2-phenylethyl)thiourea
SMILESCc1cc(NC(=S)NCCc2ccccc2)nn1Cc1ccccc1
InChIInChI=1S/C20H22N4S/c1-16-14-19(23-24(16)15-18-10-6-3-7-11-18)22-20(25)21-13-12-17-8-4-2-5-9-17/h2-11,14H,12-13,15H2,1H3,(H2,21,22,23,25)
InChIKeyRDYWPYVCOVIKNO-UHFFFAOYSA-N
MW350.49 g/mol
LogP3.77
Rot. Bonds6

About 1-(1-benzyl-5-methylpyrazol-3-yl)-3-(2-phenylethyl)thiourea

1-(1-benzyl-5-methylpyrazol-3-yl)-3-(2-phenylethyl)thiourea (PubChem CID 19403651) has the molecular formula C20H22N4S and a molecular weight of 350.49 g/mol. Its IUPAC name is 1-(1-benzyl-5-methylpyrazol-3-yl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(1-benzyl-5-methylpyrazol-3-yl)-3-(2-phenylethyl)thiourea
PubChem CID19403651
Molecular FormulaC20H22N4S
Molecular Weight350.49 g/mol
Exact Mass350.16
IUPAC Name1-(1-benzyl-5-methylpyrazol-3-yl)-3-(2-phenylethyl)thiourea
SMILESCc1cc(NC(=S)NCCc2ccccc2)nn1Cc1ccccc1
InChIInChI=1S/C20H22N4S/c1-16-14-19(23-24(16)15-18-10-6-3-7-11-18)22-20(25)21-13-12-17-8-4-2-5-9-17/h2-11,14H,12-13,15H2,1H3,(H2,21,22,23,25)
InChIKeyRDYWPYVCOVIKNO-UHFFFAOYSA-N
XLogP3.77
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 53.77
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-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 19403517
1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-propylthiourea
CID 19403536
1-benzyl-3-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19405608
1-benzyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19405476
1-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-nitrophenyl)thiourea
CID 19403645
1-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 17298831
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19403636
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea
CID 19342559
N-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-methoxyphenyl)propanamide
CID 17052773
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 17374809
1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methylphenyl)thiourea
CID 19403711
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea
CID 19405441

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-5-methylpyrazol-3-yl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(1-benzyl-5-methylpyrazol-3-yl)-3-(2-phenylethyl)thiourea (CID 19403651) is 1-(1-benzyl-5-methylpyrazol-3-yl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(1-benzyl-5-methylpyrazol-3-yl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(1-benzyl-5-methylpyrazol-3-yl)-3-(2-phenylethyl)thiourea is Cc1cc(NC(=S)NCCc2ccccc2)nn1Cc1ccccc1.
What is the InChIKey of 1-(1-benzyl-5-methylpyrazol-3-yl)-3-(2-phenylethyl)thiourea?
The InChIKey is RDYWPYVCOVIKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4S/c1-16-14-19(23-24(16)15-18-10-6-3-7-11-18)22-20(25)21-13-12-17-8-4-2-5-9-17/h2-11,14H,12-13,15H2,1H3,(H2,21,22,23,25).
What are the key properties of 1-(1-benzyl-5-methylpyrazol-3-yl)-3-(2-phenylethyl)thiourea?
1-(1-benzyl-5-methylpyrazol-3-yl)-3-(2-phenylethyl)thiourea has a molecular weight of 350.49 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-5-methylpyrazol-3-yl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 19403651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).