1-butyl-3-(3-cyanothiophen-2-yl)urea

C10H13N3OS — CID 2078770

IUPAC1-butyl-3-(3-cyanothiophen-2-yl)urea
SMILESCCCCNC(=O)Nc1sccc1C#N
InChIInChI=1S/C10H13N3OS/c1-2-3-5-12-10(14)13-9-8(7-11)4-6-15-9/h4,6H,2-3,5H2,1H3,(H2,12,13,14)
InChIKeyLOCLEHIQDIWMHD-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.54
Rot. Bonds4

About 1-butyl-3-(3-cyanothiophen-2-yl)urea

1-butyl-3-(3-cyanothiophen-2-yl)urea (PubChem CID 2078770) has the molecular formula C10H13N3OS and a molecular weight of 223.30 g/mol. Its IUPAC name is 1-butyl-3-(3-cyanothiophen-2-yl)urea.

Molecular Properties

Compound Name1-butyl-3-(3-cyanothiophen-2-yl)urea
PubChem CID2078770
Molecular FormulaC10H13N3OS
Molecular Weight223.30 g/mol
Exact Mass223.08
IUPAC Name1-butyl-3-(3-cyanothiophen-2-yl)urea
SMILESCCCCNC(=O)Nc1sccc1C#N
InChIInChI=1S/C10H13N3OS/c1-2-3-5-12-10(14)13-9-8(7-11)4-6-15-9/h4,6H,2-3,5H2,1H3,(H2,12,13,14)
InChIKeyLOCLEHIQDIWMHD-UHFFFAOYSA-N
XLogP2.54
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(3-cyanothiophen-2-yl)pentanamide
CID 61259478
N-(3-cyanothiophen-2-yl)-3,3-dimethylbutanamide
CID 17374418
2-(propylamino)thiophene-3-carbonitrile
CID 63091632
1-(4-acetylphenyl)-3-(3-cyanothiophen-2-yl)urea
CID 61346657
N-(3-cyanothiophen-2-yl)-4-ethylbenzamide
CID 8914983
N-(3-cyanothiophen-2-yl)-2-ethylsulfonylbenzamide
CID 7578700
1-butyl-3-(4-cyano-1H-pyrazol-5-yl)urea
CID 79503092
2-(aminomethyl)-N-(3-cyanothiophen-2-yl)pentanamide
CID 65228936
2-bromo-N-(3-cyanothiophen-2-yl)-2-methylpropanamide
CID 114327374
3-bromo-N-(3-cyanothiophen-2-yl)prop-2-ynamide
CID 131097695
N-(3-cyanothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605028
2-amino-N-(3-cyanothiophen-2-yl)-4-methylpentanamide
CID 61258756

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-cyanothiophen-2-yl)urea?
The IUPAC name of 1-butyl-3-(3-cyanothiophen-2-yl)urea (CID 2078770) is 1-butyl-3-(3-cyanothiophen-2-yl)urea.
What is the SMILES notation for 1-butyl-3-(3-cyanothiophen-2-yl)urea?
The canonical SMILES for 1-butyl-3-(3-cyanothiophen-2-yl)urea is CCCCNC(=O)Nc1sccc1C#N.
What is the InChIKey of 1-butyl-3-(3-cyanothiophen-2-yl)urea?
The InChIKey is LOCLEHIQDIWMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3OS/c1-2-3-5-12-10(14)13-9-8(7-11)4-6-15-9/h4,6H,2-3,5H2,1H3,(H2,12,13,14).
What are the key properties of 1-butyl-3-(3-cyanothiophen-2-yl)urea?
1-butyl-3-(3-cyanothiophen-2-yl)urea has a molecular weight of 223.30 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-cyanothiophen-2-yl)urea is sourced from PubChem (CID 2078770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).