1-(3-phenylpropyl)-3-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]urea

C20H20N2O2S2 — CID 121131937

IUPAC1-(3-phenylpropyl)-3-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]urea
SMILESO=C(NCCCc1ccccc1)NCc1ccc(C(=O)c2cccs2)s1
InChIInChI=1S/C20H20N2O2S2/c23-19(17-9-5-13-25-17)18-11-10-16(26-18)14-22-20(24)21-12-4-8-15-6-2-1-3-7-15/h1-3,5-7,9-11,13H,4,8,12,14H2,(H2,21,22,24)
InChIKeyMZCKNBGEVUDPGQ-UHFFFAOYSA-N
MW384.53 g/mol
LogP4.47
Rot. Bonds8

About 1-(3-phenylpropyl)-3-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]urea

1-(3-phenylpropyl)-3-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]urea (PubChem CID 121131937) has the molecular formula C20H20N2O2S2 and a molecular weight of 384.53 g/mol. Its IUPAC name is 1-(3-phenylpropyl)-3-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-phenylpropyl)-3-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]urea
PubChem CID121131937
Molecular FormulaC20H20N2O2S2
Molecular Weight384.53 g/mol
Exact Mass384.10
IUPAC Name1-(3-phenylpropyl)-3-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]urea
SMILESO=C(NCCCc1ccccc1)NCc1ccc(C(=O)c2cccs2)s1
InChIInChI=1S/C20H20N2O2S2/c23-19(17-9-5-13-25-17)18-11-10-16(26-18)14-22-20(24)21-12-4-8-15-6-2-1-3-7-15/h1-3,5-7,9-11,13H,4,8,12,14H2,(H2,21,22,24)
InChIKeyMZCKNBGEVUDPGQ-UHFFFAOYSA-N
XLogP4.47
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-prop-2-enyl-3-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]urea
CID 121131918
2-(4-phenylphenyl)-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]acetamide
CID 121131732
1-[3-(2-phenylethoxy)propyl]-3-(thiophen-2-ylmethyl)urea
CID 60530184
1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropyl)urea
CID 86841626
3,4-dimethyl-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]benzamide
CID 71803337
3,5-dimethyl-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]benzamide
CID 121131645
1-(1,3-benzodioxol-5-yl)-3-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]urea
CID 121131938
5-(acetamidomethyl)-N-[3-(thiophene-2-carbonylamino)propyl]thiophene-2-carboxamide
CID 60610459
2-(4-methylphenoxy)-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]acetamide
CID 121131670
4-methyl-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]thiadiazole-5-carboxamide
CID 121131639
3-fluoro-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]benzamide
CID 121131635
2-oxo-N-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]chromene-3-carboxamide
CID 121131705

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylpropyl)-3-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]urea?
The IUPAC name of 1-(3-phenylpropyl)-3-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]urea (CID 121131937) is 1-(3-phenylpropyl)-3-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]urea.
What is the SMILES notation for 1-(3-phenylpropyl)-3-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]urea?
The canonical SMILES for 1-(3-phenylpropyl)-3-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]urea is O=C(NCCCc1ccccc1)NCc1ccc(C(=O)c2cccs2)s1.
What is the InChIKey of 1-(3-phenylpropyl)-3-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]urea?
The InChIKey is MZCKNBGEVUDPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S2/c23-19(17-9-5-13-25-17)18-11-10-16(26-18)14-22-20(24)21-12-4-8-15-6-2-1-3-7-15/h1-3,5-7,9-11,13H,4,8,12,14H2,(H2,21,22,24).
What are the key properties of 1-(3-phenylpropyl)-3-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]urea?
1-(3-phenylpropyl)-3-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]urea has a molecular weight of 384.53 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpropyl)-3-[[5-(thiophene-2-carbonyl)thiophen-2-yl]methyl]urea is sourced from PubChem (CID 121131937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).