1-(4-methylphenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]urea

C12H13N5O2S — CID 1472456

IUPAC1-(4-methylphenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]urea
SMILESCc1ccc(NC(=O)NNC(=O)c2snnc2C)cc1
InChIInChI=1S/C12H13N5O2S/c1-7-3-5-9(6-4-7)13-12(19)16-15-11(18)10-8(2)14-17-20-10/h3-6H,1-2H3,(H,15,18)(H2,13,16,19)
InChIKeySTDKJLMXYLSXDX-UHFFFAOYSA-N
MW291.34 g/mol
LogP1.62
Rot. Bonds2

About 1-(4-methylphenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]urea

1-(4-methylphenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]urea (PubChem CID 1472456) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]urea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]urea
PubChem CID1472456
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name1-(4-methylphenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]urea
SMILESCc1ccc(NC(=O)NNC(=O)c2snnc2C)cc1
InChIInChI=1S/C12H13N5O2S/c1-7-3-5-9(6-4-7)13-12(19)16-15-11(18)10-8(2)14-17-20-10/h3-6H,1-2H3,(H,15,18)(H2,13,16,19)
InChIKeySTDKJLMXYLSXDX-UHFFFAOYSA-N
XLogP1.62
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-isopropylphenyl)-4-methyl-1,2,3-thiadiazole-5-carbohydrazide
CID 2811458
N'-(2-ethylphenyl)-4-methyl-1,2,3-thiadiazole-5-carbohydrazide
CID 2811990
2-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-N-phenyl-1-hydrazinecarboxamide
CID 1491465
N'-[4-(tert-butyl)phenyl]-4-methyl-1,2,3-thiadiazole-5-carbohydrazide
CID 2813088
4-methyl-N-[3-(trifluoromethyl)phenyl]-1,2,3-thiadiazole-5-carboxamide
CID 850235
1-[3,5-Bis(trifluoromethyl)phenyl]-3-[(4-methylthiadiazole-5-carbonyl)amino]urea
CID 2741068
N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-methylthiadiazole-5-carboxamide
CID 2804633
1-[(4-Methylthiadiazole-5-carbonyl)amino]-3-(2-naphthyl)thiourea
CID 3003057
4-methyl-N-(2-(trifluoromethyl)phenyl)-1,2,3-thiadiazole-5-carboxamide
CID 7293419
1-(4-Fluorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea
CID 9085350
4-ethyl-N-(3-ethylphenyl)thiadiazole-5-carboxamide
CID 9192445
1-[(4-Methylthiadiazole-5-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 56930363

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]urea?
The IUPAC name of 1-(4-methylphenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]urea (CID 1472456) is 1-(4-methylphenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]urea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]urea?
The canonical SMILES for 1-(4-methylphenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]urea is Cc1ccc(NC(=O)NNC(=O)c2snnc2C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]urea?
The InChIKey is STDKJLMXYLSXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-7-3-5-9(6-4-7)13-12(19)16-15-11(18)10-8(2)14-17-20-10/h3-6H,1-2H3,(H,15,18)(H2,13,16,19).
What are the key properties of 1-(4-methylphenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]urea?
1-(4-methylphenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]urea has a molecular weight of 291.34 g/mol, XLogP of 1.62, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]urea is sourced from PubChem (CID 1472456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).