1-(3-methylphenyl)-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea

C17H16N4O2S — CID 1481228

IUPAC1-(3-methylphenyl)-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea
SMILESCc1cccc(NC(=O)NNC(=O)c2sccc2-n2cccc2)c1
InChIInChI=1S/C17H16N4O2S/c1-12-5-4-6-13(11-12)18-17(23)20-19-16(22)15-14(7-10-24-15)21-8-2-3-9-21/h2-11H,1H3,(H,19,22)(H2,18,20,23)
InChIKeyCGVYPOMGMBYPRY-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.31
Rot. Bonds3

About 1-(3-methylphenyl)-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea

1-(3-methylphenyl)-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea (PubChem CID 1481228) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea
PubChem CID1481228
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name1-(3-methylphenyl)-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea
SMILESCc1cccc(NC(=O)NNC(=O)c2sccc2-n2cccc2)c1
InChIInChI=1S/C17H16N4O2S/c1-12-5-4-6-13(11-12)18-17(23)20-19-16(22)15-14(7-10-24-15)21-8-2-3-9-21/h2-11H,1H3,(H,19,22)(H2,18,20,23)
InChIKeyCGVYPOMGMBYPRY-UHFFFAOYSA-N
XLogP3.31
TPSA75.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-2-{[3-(1H-pyrrol-1-yl)-2-thienyl]carbonyl}-1-hydrazinecarboxamide
CID 1481222
3-(1H-Pyrrol-1-yl)-2-thiophenecarboxylic acid 2-(4-fluorobenzoyl)hydrazide
CID 3811376
N'-{(E)-[4-(dimethylamino)phenyl]methylidene}-3-(1H-pyrrol-1-yl)-2-thiophenecarbohydrazide
CID 6292584
N-(4-methylbenzyl)-3-(1H-pyrrol-1-yl)thiophene-2-carboxamide
CID 3235766
N-[2-(4-methylphenyl)ethyl]-1-{[3-(1H-pyrrol-1-yl)thien-2-yl]carbonyl}piperidine-4-carboxamide
CID 3241427
N'-(4-chlorobenzoyl)-3-(1H-pyrrol-1-yl)-2-thiophenecarbohydrazide
CID 3456946
N'-(3-chlorobenzoyl)-3-(1H-pyrrol-1-yl)-2-thiophenecarbohydrazide
CID 3775493
N'-benzoyl-3-(1H-pyrrol-1-yl)-2-thiophenecarbohydrazide
CID 3811213
N-(4-phenylbutan-2-yl)-1-(3-pyrrol-1-ylthiophene-2-carbonyl)piperidine-4-carboxamide
CID 5309398
N'-[(Z)-phenylmethylidene]-3-(1H-pyrrol-1-yl)-2-thiophenecarbohydrazide
CID 5524513
N'-[(Z)-(3-methylphenyl)methylidene]-3-(1H-pyrrol-1-yl)-2-thiophenecarbohydrazide
CID 5524529
N-(2,4-dimethylphenyl)-3-(1H-pyrrol-1-yl)thiophene-2-carboxamide
CID 9550366

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea?
The IUPAC name of 1-(3-methylphenyl)-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea (CID 1481228) is 1-(3-methylphenyl)-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea?
The canonical SMILES for 1-(3-methylphenyl)-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea is Cc1cccc(NC(=O)NNC(=O)c2sccc2-n2cccc2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea?
The InChIKey is CGVYPOMGMBYPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-12-5-4-6-13(11-12)18-17(23)20-19-16(22)15-14(7-10-24-15)21-8-2-3-9-21/h2-11H,1H3,(H,19,22)(H2,18,20,23).
What are the key properties of 1-(3-methylphenyl)-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea?
1-(3-methylphenyl)-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea has a molecular weight of 340.41 g/mol, XLogP of 3.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea is sourced from PubChem (CID 1481228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).