1-(1,5-dimethylpyrazol-4-yl)-3-(2-methylphenyl)thiourea

C13H16N4S — CID 17264839

IUPAC1-(1,5-dimethylpyrazol-4-yl)-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)Nc1cnn(C)c1C
InChIInChI=1S/C13H16N4S/c1-9-6-4-5-7-11(9)15-13(18)16-12-8-14-17(3)10(12)2/h4-8H,1-3H3,(H2,15,16,18)
InChIKeyFAUHAERBSSCKMR-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.85
Rot. Bonds2

About 1-(1,5-dimethylpyrazol-4-yl)-3-(2-methylphenyl)thiourea

1-(1,5-dimethylpyrazol-4-yl)-3-(2-methylphenyl)thiourea (PubChem CID 17264839) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 1-(1,5-dimethylpyrazol-4-yl)-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(1,5-dimethylpyrazol-4-yl)-3-(2-methylphenyl)thiourea
PubChem CID17264839
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name1-(1,5-dimethylpyrazol-4-yl)-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)Nc1cnn(C)c1C
InChIInChI=1S/C13H16N4S/c1-9-6-4-5-7-11(9)15-13(18)16-12-8-14-17(3)10(12)2/h4-8H,1-3H3,(H2,15,16,18)
InChIKeyFAUHAERBSSCKMR-UHFFFAOYSA-N
XLogP2.85
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.85
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-(1,5-dimethylpyrazol-4-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17375392
1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea
CID 71419304
(1,5-dimethylpyrazol-4-yl)thiourea
CID 7176013
1-(1,5-dimethylpyrazol-4-yl)-3-[(2-methylpyrazol-3-yl)methyl]thiourea
CID 19326845
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
CID 19342398
N-(1,5-dimethylpyrazol-4-yl)acetamide
CID 19399796
1-(1,5-dimethylpyrazol-4-yl)-3-(2-methoxyethyl)thiourea
CID 19343258
ethane;1-methyl-3-(2-methylphenyl)thiourea
CID 90811934
1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
CID 19342779
N-(1,5-dimethylpyrazol-4-yl)-3-phenylpropanamide
CID 19399602
1-methyl-4-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazole-5-carboxylic acid
CID 19343584
N-[(2-methylphenyl)carbamothioyl]acetamide
CID 2791906

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethylpyrazol-4-yl)-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-(1,5-dimethylpyrazol-4-yl)-3-(2-methylphenyl)thiourea (CID 17264839) is 1-(1,5-dimethylpyrazol-4-yl)-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-(1,5-dimethylpyrazol-4-yl)-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-(1,5-dimethylpyrazol-4-yl)-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)Nc1cnn(C)c1C.
What is the InChIKey of 1-(1,5-dimethylpyrazol-4-yl)-3-(2-methylphenyl)thiourea?
The InChIKey is FAUHAERBSSCKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-9-6-4-5-7-11(9)15-13(18)16-12-8-14-17(3)10(12)2/h4-8H,1-3H3,(H2,15,16,18).
What are the key properties of 1-(1,5-dimethylpyrazol-4-yl)-3-(2-methylphenyl)thiourea?
1-(1,5-dimethylpyrazol-4-yl)-3-(2-methylphenyl)thiourea has a molecular weight of 260.37 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethylpyrazol-4-yl)-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 17264839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).