1-butyl-3-(1-thiophen-2-ylpropan-2-yl)urea

C12H20N2OS — CID 115579833

IUPAC1-butyl-3-(1-thiophen-2-ylpropan-2-yl)urea
SMILESCCCCNC(=O)NC(C)Cc1cccs1
InChIInChI=1S/C12H20N2OS/c1-3-4-7-13-12(15)14-10(2)9-11-6-5-8-16-11/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,13,14,15)
InChIKeyXBTAZLOZWNFDIY-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.78
Rot. Bonds6

About 1-butyl-3-(1-thiophen-2-ylpropan-2-yl)urea

1-butyl-3-(1-thiophen-2-ylpropan-2-yl)urea (PubChem CID 115579833) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 1-butyl-3-(1-thiophen-2-ylpropan-2-yl)urea.

Molecular Properties

Compound Name1-butyl-3-(1-thiophen-2-ylpropan-2-yl)urea
PubChem CID115579833
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name1-butyl-3-(1-thiophen-2-ylpropan-2-yl)urea
SMILESCCCCNC(=O)NC(C)Cc1cccs1
InChIInChI=1S/C12H20N2OS/c1-3-4-7-13-12(15)14-10(2)9-11-6-5-8-16-11/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,13,14,15)
InChIKeyXBTAZLOZWNFDIY-UHFFFAOYSA-N
XLogP2.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(thiophen-2-ylmethyl)-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 45497246
N-butyl-2-(1-thiophen-2-ylpropan-2-ylamino)acetamide
CID 60765676
2-[(1-thiophen-2-ylpropan-2-ylcarbamoylamino)methyl]butanoic acid
CID 65226264
2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 55171571
1-(1-phenylbutyl)-3-(1-thiophen-2-ylpropan-2-yl)urea
CID 112820242
3-bromo-N-(1-thiophen-2-ylpropan-2-yl)propanamide
CID 82110960
3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 55171570
(2S)-3-hydroxy-2-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 63292410
6-oxo-6-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)hexanoic acid
CID 63292490
2,3-dimethyl-4-oxo-4-(1-thiophen-2-ylpropan-2-ylcarbamoylamino)but-2-enoic acid
CID 76994566
N-[2-(1-thiophen-2-ylpropan-2-ylamino)ethyl]acetamide
CID 102673467
2-(propan-2-ylamino)-N-(1-thiophen-2-ylpropan-2-yl)acetamide
CID 60842186

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1-thiophen-2-ylpropan-2-yl)urea?
The IUPAC name of 1-butyl-3-(1-thiophen-2-ylpropan-2-yl)urea (CID 115579833) is 1-butyl-3-(1-thiophen-2-ylpropan-2-yl)urea.
What is the SMILES notation for 1-butyl-3-(1-thiophen-2-ylpropan-2-yl)urea?
The canonical SMILES for 1-butyl-3-(1-thiophen-2-ylpropan-2-yl)urea is CCCCNC(=O)NC(C)Cc1cccs1.
What is the InChIKey of 1-butyl-3-(1-thiophen-2-ylpropan-2-yl)urea?
The InChIKey is XBTAZLOZWNFDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-3-4-7-13-12(15)14-10(2)9-11-6-5-8-16-11/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-butyl-3-(1-thiophen-2-ylpropan-2-yl)urea?
1-butyl-3-(1-thiophen-2-ylpropan-2-yl)urea has a molecular weight of 240.37 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1-thiophen-2-ylpropan-2-yl)urea is sourced from PubChem (CID 115579833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).