1-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-phenylthiourea

C15H15N3O2S2 — CID 22830769

IUPAC1-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-phenylthiourea
SMILESO=C(CCC(=O)c1cccs1)NNC(=S)Nc1ccccc1
InChIInChI=1S/C15H15N3O2S2/c19-12(13-7-4-10-22-13)8-9-14(20)17-18-15(21)16-11-5-2-1-3-6-11/h1-7,10H,8-9H2,(H,17,20)(H2,16,18,21)
InChIKeyOBDBUCCMEGSQJR-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.73
Rot. Bonds5

About 1-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-phenylthiourea

1-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-phenylthiourea (PubChem CID 22830769) has the molecular formula C15H15N3O2S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-phenylthiourea
PubChem CID22830769
Molecular FormulaC15H15N3O2S2
Molecular Weight333.44 g/mol
Exact Mass333.06
IUPAC Name1-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-phenylthiourea
SMILESO=C(CCC(=O)c1cccs1)NNC(=S)Nc1ccccc1
InChIInChI=1S/C15H15N3O2S2/c19-12(13-7-4-10-22-13)8-9-14(20)17-18-15(21)16-11-5-2-1-3-6-11/h1-7,10H,8-9H2,(H,17,20)(H2,16,18,21)
InChIKeyOBDBUCCMEGSQJR-UHFFFAOYSA-N
XLogP2.73
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.73
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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Related Compounds

N-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethyl]thiophene-2-carboxamide
CID 18273574
N-(phenylcarbamothioyl)thiophene-2-carboxamide
CID 817333
4-oxo-N-phenyl-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide
CID 5208263
1-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]-3-phenylthiourea
CID 18291304
N-(4-methylphenyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 954394
1-[(4-methoxyphenyl)methyl]-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]thiourea
CID 9478932
3-anilino-1-thiophen-2-ylpropan-1-one
CID 2824394
1-N',4-N'-bis(thiophene-2-carbonyl)butanedihydrazide
CID 3715888
N-[4-(2-methylpropanoylamino)phenyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 26679935
1-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)thiourea
CID 848929
1-(4-bromophenyl)-3-(thiophene-2-carbonylamino)thiourea
CID 18708934
4-oxo-N-(4-propylphenyl)-4-thiophen-2-ylbutanamide
CID 9294245

Frequently Asked Questions

What is the IUPAC name of 1-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-phenylthiourea?
The IUPAC name of 1-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-phenylthiourea (CID 22830769) is 1-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-phenylthiourea?
The canonical SMILES for 1-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-phenylthiourea is O=C(CCC(=O)c1cccs1)NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-phenylthiourea?
The InChIKey is OBDBUCCMEGSQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S2/c19-12(13-7-4-10-22-13)8-9-14(20)17-18-15(21)16-11-5-2-1-3-6-11/h1-7,10H,8-9H2,(H,17,20)(H2,16,18,21).
What are the key properties of 1-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-phenylthiourea?
1-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-phenylthiourea has a molecular weight of 333.44 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]-3-phenylthiourea is sourced from PubChem (CID 22830769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).