1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-methylphenyl)thiourea

C14H17N5OS — CID 842630

IUPAC1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)c2cn(C)nc2C)cc1
InChIInChI=1S/C14H17N5OS/c1-9-4-6-11(7-5-9)15-14(21)17-16-13(20)12-8-19(3)18-10(12)2/h4-8H,1-3H3,(H,16,20)(H2,15,17,21)
InChIKeyUMWSNLSHTPSJBX-UHFFFAOYSA-N
MW303.39 g/mol
LogP1.67
Rot. Bonds2

About 1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-methylphenyl)thiourea

1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-methylphenyl)thiourea (PubChem CID 842630) has the molecular formula C14H17N5OS and a molecular weight of 303.39 g/mol. Its IUPAC name is 1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-methylphenyl)thiourea
PubChem CID842630
Molecular FormulaC14H17N5OS
Molecular Weight303.39 g/mol
Exact Mass303.12
IUPAC Name1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)c2cn(C)nc2C)cc1
InChIInChI=1S/C14H17N5OS/c1-9-4-6-11(7-5-9)15-14(21)17-16-13(20)12-8-19(3)18-10(12)2/h4-8H,1-3H3,(H,16,20)(H2,15,17,21)
InChIKeyUMWSNLSHTPSJBX-UHFFFAOYSA-N
XLogP1.67
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 51.67
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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Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-methylphenyl)thiourea (CID 842630) is 1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NNC(=O)c2cn(C)nc2C)cc1.
What is the InChIKey of 1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-methylphenyl)thiourea?
The InChIKey is UMWSNLSHTPSJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS/c1-9-4-6-11(7-5-9)15-14(21)17-16-13(20)12-8-19(3)18-10(12)2/h4-8H,1-3H3,(H,16,20)(H2,15,17,21).
What are the key properties of 1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-methylphenyl)thiourea?
1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-methylphenyl)thiourea has a molecular weight of 303.39 g/mol, XLogP of 1.67, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 842630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).