1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea

C19H26N4OS — CID 8655486

IUPAC1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESCc1c(NC(=S)N[C@@H]2CCCC[C@@H]2C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H26N4OS/c1-13-9-7-8-12-16(13)20-19(25)21-17-14(2)22(3)23(18(17)24)15-10-5-4-6-11-15/h4-6,10-11,13,16H,7-9,12H2,1-3H3,(H2,20,21,25)/t13-,16+/m0/s1
InChIKeyWYJNGUSVDICCNP-XJKSGUPXSA-N
MW358.51 g/mol
LogP3.35
Rot. Bonds3

About 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea (PubChem CID 8655486) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
PubChem CID8655486
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESCc1c(NC(=S)N[C@@H]2CCCC[C@@H]2C)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C19H26N4OS/c1-13-9-7-8-12-16(13)20-19(25)21-17-14(2)22(3)23(18(17)24)15-10-5-4-6-11-15/h4-6,10-11,13,16H,7-9,12H2,1-3H3,(H2,20,21,25)/t13-,16+/m0/s1
InChIKeyWYJNGUSVDICCNP-XJKSGUPXSA-N
XLogP3.35
TPSA50.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.35
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-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-hydroxyphenyl)thiourea
CID 4913276
cyclohexyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamate
CID 24844248
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)piperidine-2-carboxamide
CID 119669112
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-oxopiperidine-3-carboxamide
CID 664928
1-(3,5-dimethoxyphenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 19687077
1-(3,4-difluorophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
CID 23912233
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxyethylcarbamothioylamino)thiourea
CID 8654214
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2415655
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-3-carboxamide
CID 52990955
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 23860913
(2S,4S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methylpiperidine-4-carboxamide
CID 120615912
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-morpholin-4-yl-2-sulfanylideneacetamide
CID 91902509

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea (CID 8655486) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea is Cc1c(NC(=S)N[C@@H]2CCCC[C@@H]2C)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The InChIKey is WYJNGUSVDICCNP-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-13-9-7-8-12-16(13)20-19(25)21-17-14(2)22(3)23(18(17)24)15-10-5-4-6-11-15/h4-6,10-11,13,16H,7-9,12H2,1-3H3,(H2,20,21,25)/t13-,16+/m0/s1.
What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea has a molecular weight of 358.51 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8655486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).