1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea

C23H27N5OS — CID 9271798

IUPAC1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)NNC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C23H27N5OS/c1-15(2)19-10-12-20(13-11-19)24-23(30)26-25-22(29)21-16(3)27-28(17(21)4)14-18-8-6-5-7-9-18/h5-13,15H,14H2,1-4H3,(H,25,29)(H2,24,26,30)
InChIKeyHUMGNOHRLZCJLI-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.30
Rot. Bonds5

About 1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea

1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 9271798) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID9271798
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1nn(Cc2ccccc2)c(C)c1C(=O)NNC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C23H27N5OS/c1-15(2)19-10-12-20(13-11-19)24-23(30)26-25-22(29)21-16(3)27-28(17(21)4)14-18-8-6-5-7-9-18/h5-13,15H,14H2,1-4H3,(H,25,29)(H2,24,26,30)
InChIKeyHUMGNOHRLZCJLI-UHFFFAOYSA-N
XLogP4.30
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(3-chlorophenyl)thiourea
CID 9376642
1-benzyl-5-chloro-3-methyl-N-(4-propan-2-ylphenyl)pyrazole-4-carboxamide
CID 7957023
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 19677036
1-benzyl-N-(4-methoxyphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 9042189
1-benzyl-3,5-dimethyl-N-(4-methylsulfanylphenyl)pyrazole-4-carboxamide
CID 9179547
1-[3,5-dimethyl-1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]ethanone
CID 62727449
1-benzyl-3,5-dimethyl-N'-(2-methylfuran-3-carbonyl)pyrazole-4-carbohydrazide
CID 7601278
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 19677717
1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-3,5-dimethylpyrazole-4-carboxamide
CID 9270355
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea
CID 19342665
1-benzyl-3,5-dimethylpyrazole-4-carboxylic acid
CID 2826762
1-benzyl-3,5-dimethyl-N-[1-(2-methylpropanoyl)piperidin-4-yl]pyrazole-4-carboxamide
CID 33024736

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea (CID 9271798) is 1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea is Cc1nn(Cc2ccccc2)c(C)c1C(=O)NNC(=S)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is HUMGNOHRLZCJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-15(2)19-10-12-20(13-11-19)24-23(30)26-25-22(29)21-16(3)27-28(17(21)4)14-18-8-6-5-7-9-18/h5-13,15H,14H2,1-4H3,(H,25,29)(H2,24,26,30).
What are the key properties of 1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea?
1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 421.57 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 9271798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).