1-(3-chloro-2-methylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea

C22H19ClN4S — CID 2207015

IUPAC1-(3-chloro-2-methylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)Nc1ccn(Cc2cccc3ccccc23)n1
InChIInChI=1S/C22H19ClN4S/c1-15-19(23)10-5-11-20(15)24-22(28)25-21-12-13-27(26-21)14-17-8-4-7-16-6-2-3-9-18(16)17/h2-13H,14H2,1H3,(H2,24,25,26,28)
InChIKeyKMHDOQXLVHZZSQ-UHFFFAOYSA-N
MW406.94 g/mol
LogP5.86
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea

1-(3-chloro-2-methylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea (PubChem CID 2207015) has the molecular formula C22H19ClN4S and a molecular weight of 406.94 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea
PubChem CID2207015
Molecular FormulaC22H19ClN4S
Molecular Weight406.94 g/mol
Exact Mass406.10
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea
SMILESCc1c(Cl)cccc1NC(=S)Nc1ccn(Cc2cccc3ccccc23)n1
InChIInChI=1S/C22H19ClN4S/c1-15-19(23)10-5-11-20(15)24-22(28)25-21-12-13-27(26-21)14-17-8-4-7-16-6-2-3-9-18(16)17/h2-13H,14H2,1H3,(H2,24,25,26,28)
InChIKeyKMHDOQXLVHZZSQ-UHFFFAOYSA-N
XLogP5.86
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.94
LogP ≤ 55.86
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-(4-ethylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea
CID 19399205
1-(2-methylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 17382761
1-(2,4-dimethoxyphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea
CID 19399204
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea
CID 17374982
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19395134
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea
CID 19401292
N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]acetamide
CID 19398605
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea
CID 19395113
1-(5-chloro-2-methylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 17374794
1-(1-benzylpyrazol-3-yl)-3-(2-ethylphenyl)thiourea
CID 17268305
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea
CID 19401423
N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-2-phenylacetamide
CID 19394819

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea (CID 2207015) is 1-(3-chloro-2-methylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea is Cc1c(Cl)cccc1NC(=S)Nc1ccn(Cc2cccc3ccccc23)n1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea?
The InChIKey is KMHDOQXLVHZZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4S/c1-15-19(23)10-5-11-20(15)24-22(28)25-21-12-13-27(26-21)14-17-8-4-7-16-6-2-3-9-18(16)17/h2-13H,14H2,1H3,(H2,24,25,26,28).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea?
1-(3-chloro-2-methylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea has a molecular weight of 406.94 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea is sourced from PubChem (CID 2207015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).