1-(2-cyclohexylpyrazol-3-yl)-3-[(4-methoxyphenyl)methyl]thiourea

C18H24N4OS — CID 24574471

IUPAC1-(2-cyclohexylpyrazol-3-yl)-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2ccnn2C2CCCCC2)cc1
InChIInChI=1S/C18H24N4OS/c1-23-16-9-7-14(8-10-16)13-19-18(24)21-17-11-12-20-22(17)15-5-3-2-4-6-15/h7-12,15H,2-6,13H2,1H3,(H2,19,21,24)
InChIKeyLFSSXVAPBMDXIC-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.88
Rot. Bonds5

About 1-(2-cyclohexylpyrazol-3-yl)-3-[(4-methoxyphenyl)methyl]thiourea

1-(2-cyclohexylpyrazol-3-yl)-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 24574471) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-(2-cyclohexylpyrazol-3-yl)-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(2-cyclohexylpyrazol-3-yl)-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID24574471
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name1-(2-cyclohexylpyrazol-3-yl)-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2ccnn2C2CCCCC2)cc1
InChIInChI=1S/C18H24N4OS/c1-23-16-9-7-14(8-10-16)13-19-18(24)21-17-11-12-20-22(17)15-5-3-2-4-6-15/h7-12,15H,2-6,13H2,1H3,(H2,19,21,24)
InChIKeyLFSSXVAPBMDXIC-UHFFFAOYSA-N
XLogP3.88
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-cyclohexylpyrazol-3-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 24574468
1-(2-cyclohexylpyrazol-3-yl)-3-(4-methylphenyl)thiourea
CID 24574445
N-[2-(1-cyclobutylpiperidin-4-yl)pyrazol-3-yl]-4-methoxybenzamide
CID 24816610
N-(2-cyclopentylpyrazol-3-yl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 9204558
(4aS,8aS)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8724619
N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide
CID 4683668
(E)-N-(2-cyclopentylpyrazol-3-yl)-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 134013021
[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl]-[(2,4-dimethoxyphenyl)methyl]-methylazanium
CID 8845555
4-methoxy-N-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-4-yl]pyrazol-3-yl]benzamide
CID 24817414
N-[2-(1-ethylsulfonylpiperidin-4-yl)pyrazol-3-yl]-4-methoxybenzamide
CID 29215915
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 3228988
N-(2-cyclohexylpyrazol-3-yl)-3-(2-methoxyphenoxy)propanamide
CID 78772110

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylpyrazol-3-yl)-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(2-cyclohexylpyrazol-3-yl)-3-[(4-methoxyphenyl)methyl]thiourea (CID 24574471) is 1-(2-cyclohexylpyrazol-3-yl)-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(2-cyclohexylpyrazol-3-yl)-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(2-cyclohexylpyrazol-3-yl)-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)Nc2ccnn2C2CCCCC2)cc1.
What is the InChIKey of 1-(2-cyclohexylpyrazol-3-yl)-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is LFSSXVAPBMDXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-23-16-9-7-14(8-10-16)13-19-18(24)21-17-11-12-20-22(17)15-5-3-2-4-6-15/h7-12,15H,2-6,13H2,1H3,(H2,19,21,24).
What are the key properties of 1-(2-cyclohexylpyrazol-3-yl)-3-[(4-methoxyphenyl)methyl]thiourea?
1-(2-cyclohexylpyrazol-3-yl)-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 344.48 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylpyrazol-3-yl)-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 24574471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).