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

C16H14N4O2S — CID 20850944

IUPAC1-phenyl-1-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea
SMILESNC(=O)N(NC(=O)c1sccc1-n1cccc1)c1ccccc1
InChIInChI=1S/C16H14N4O2S/c17-16(22)20(12-6-2-1-3-7-12)18-15(21)14-13(8-11-23-14)19-9-4-5-10-19/h1-11H,(H2,17,22)(H,18,21)
InChIKeyTYKFFCLZVZVFNT-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.77
Rot. Bonds3

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

1-phenyl-1-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea (PubChem CID 20850944) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 1-phenyl-1-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea.

Molecular Properties

Compound Name1-phenyl-1-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea
PubChem CID20850944
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name1-phenyl-1-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea
SMILESNC(=O)N(NC(=O)c1sccc1-n1cccc1)c1ccccc1
InChIInChI=1S/C16H14N4O2S/c17-16(22)20(12-6-2-1-3-7-12)18-15(21)14-13(8-11-23-14)19-9-4-5-10-19/h1-11H,(H2,17,22)(H,18,21)
InChIKeyTYKFFCLZVZVFNT-UHFFFAOYSA-N
XLogP2.77
TPSA80.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.77
H-Bond Donors ≤ 52
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-methyl-3-pyrrol-1-ylthiophene-2-carboxamide
CID 3694864
3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid
CID 43354881
1-[(3-bromothiophene-2-carbonyl)amino]-1-phenylthiourea
CID 87231800
N'-(2-chlorobenzoyl)-3-pyrrol-1-ylthiophene-2-carbohydrazide
CID 3779549
N-(3-carbamoylphenyl)-3-pyrrol-1-ylthiophene-2-carboxamide
CID 138999302
2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoic acid
CID 66168126
N-[(2R)-4-phenylbutan-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide
CID 31302201
5-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]thiophene-2-carboxylic acid
CID 43474607
4-methyl-4-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]pentanoic acid
CID 62041572
(2R)-4-hydroxy-2-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]butanoic acid
CID 107822891
cis-(1R,3S)-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106320257
methyl 2-hydroxy-3-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]propanoate
CID 103957822

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-1-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea?
The IUPAC name of 1-phenyl-1-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea (CID 20850944) is 1-phenyl-1-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea.
What is the SMILES notation for 1-phenyl-1-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea?
The canonical SMILES for 1-phenyl-1-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea is NC(=O)N(NC(=O)c1sccc1-n1cccc1)c1ccccc1.
What is the InChIKey of 1-phenyl-1-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea?
The InChIKey is TYKFFCLZVZVFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c17-16(22)20(12-6-2-1-3-7-12)18-15(21)14-13(8-11-23-14)19-9-4-5-10-19/h1-11H,(H2,17,22)(H,18,21).
What are the key properties of 1-phenyl-1-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea?
1-phenyl-1-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea has a molecular weight of 326.38 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-1-[(3-pyrrol-1-ylthiophene-2-carbonyl)amino]urea is sourced from PubChem (CID 20850944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).