1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-phenylethyl)thiourea

C20H21ClN4S — CID 19403517

IUPAC1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-phenylethyl)thiourea
SMILESCc1cc(NC(=S)NCCc2ccccc2)nn1Cc1cccc(Cl)c1
InChIInChI=1S/C20H21ClN4S/c1-15-12-19(24-25(15)14-17-8-5-9-18(21)13-17)23-20(26)22-11-10-16-6-3-2-4-7-16/h2-9,12-13H,10-11,14H2,1H3,(H2,22,23,24,26)
InChIKeyRLAZLHOUVWIGQF-UHFFFAOYSA-N
MW384.94 g/mol
LogP4.42
Rot. Bonds6

About 1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-phenylethyl)thiourea

1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-phenylethyl)thiourea (PubChem CID 19403517) has the molecular formula C20H21ClN4S and a molecular weight of 384.94 g/mol. Its IUPAC name is 1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-phenylethyl)thiourea
PubChem CID19403517
Molecular FormulaC20H21ClN4S
Molecular Weight384.94 g/mol
Exact Mass384.12
IUPAC Name1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-phenylethyl)thiourea
SMILESCc1cc(NC(=S)NCCc2ccccc2)nn1Cc1cccc(Cl)c1
InChIInChI=1S/C20H21ClN4S/c1-15-12-19(24-25(15)14-17-8-5-9-18(21)13-17)23-20(26)22-11-10-16-6-3-2-4-7-16/h2-9,12-13H,10-11,14H2,1H3,(H2,22,23,24,26)
InChIKeyRLAZLHOUVWIGQF-UHFFFAOYSA-N
XLogP4.42
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.94
LogP ≤ 54.42
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-benzyl-5-methylpyrazol-3-yl)-3-(2-phenylethyl)thiourea
CID 19403651
1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-propylthiourea
CID 19403536
N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]acetamide
CID 19337089
1-benzyl-3-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19405608
1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19403561
N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,4-dimethylbenzamide
CID 19411607
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19403636
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19403479
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea
CID 19342559
N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(2-methylphenoxy)acetamide
CID 19411642
1-benzyl-3-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19405476
N-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-fluorobenzamide
CID 19411471

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-phenylethyl)thiourea (CID 19403517) is 1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-phenylethyl)thiourea is Cc1cc(NC(=S)NCCc2ccccc2)nn1Cc1cccc(Cl)c1.
What is the InChIKey of 1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-phenylethyl)thiourea?
The InChIKey is RLAZLHOUVWIGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4S/c1-15-12-19(24-25(15)14-17-8-5-9-18(21)13-17)23-20(26)22-11-10-16-6-3-2-4-7-16/h2-9,12-13H,10-11,14H2,1H3,(H2,22,23,24,26).
What are the key properties of 1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-phenylethyl)thiourea?
1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-phenylethyl)thiourea has a molecular weight of 384.94 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 19403517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).