1-thiophen-2-ylbutylcyanamide

C9H12N2S — CID 62481656

IUPAC1-thiophen-2-ylbutylcyanamide
SMILESCCCC(NC#N)c1cccs1
InChIInChI=1S/C9H12N2S/c1-2-4-8(11-7-10)9-5-3-6-12-9/h3,5-6,8,11H,2,4H2,1H3
InChIKeyRRTDHMCCOAWTMD-UHFFFAOYSA-N
MW180.28 g/mol
LogP2.66
Rot. Bonds4

About 1-thiophen-2-ylbutylcyanamide

1-thiophen-2-ylbutylcyanamide (PubChem CID 62481656) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 1-thiophen-2-ylbutylcyanamide.

Molecular Properties

Compound Name1-thiophen-2-ylbutylcyanamide
PubChem CID62481656
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name1-thiophen-2-ylbutylcyanamide
SMILESCCCC(NC#N)c1cccs1
InChIInChI=1S/C9H12N2S/c1-2-4-8(11-7-10)9-5-3-6-12-9/h3,5-6,8,11H,2,4H2,1H3
InChIKeyRRTDHMCCOAWTMD-UHFFFAOYSA-N
XLogP2.66
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-thiophen-2-ylbutyl]hydroxylamine
CID 131230047
N-(2-fluoroethyl)-1-thiophen-2-ylbutan-1-amine
CID 80695322
1-cyano-3-methyl-N-(1-thiophen-2-ylbutyl)cyclobutane-1-carboxamide
CID 80599692
2-(1-thiophen-2-ylbutylamino)cyclohexane-1-carbonitrile
CID 62741344
N-(1-thiophen-2-ylbutyl)decan-1-amine
CID 63491380
5-methyl-N-(1-thiophen-2-ylbutyl)hexan-2-amine
CID 63456390
N-(1-thiophen-2-ylbutyl)nonan-2-amine
CID 63456215
3-oxo-3-(1-thiophen-2-ylbutylamino)propanoic acid
CID 62231148
2,2-difluoro-N-(1-thiophen-2-ylbutyl)acetamide
CID 103515707
3-chloro-4-[(1-thiophen-2-ylbutylamino)methyl]benzonitrile
CID 102664299
2-methyl-2-(1-thiophen-2-ylbutylamino)propanoic acid
CID 114996883
N',N'-dimethyl-N-(1-thiophen-2-ylbutyl)propane-1,3-diamine
CID 104578061

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-ylbutylcyanamide?
The IUPAC name of 1-thiophen-2-ylbutylcyanamide (CID 62481656) is 1-thiophen-2-ylbutylcyanamide.
What is the SMILES notation for 1-thiophen-2-ylbutylcyanamide?
The canonical SMILES for 1-thiophen-2-ylbutylcyanamide is CCCC(NC#N)c1cccs1.
What is the InChIKey of 1-thiophen-2-ylbutylcyanamide?
The InChIKey is RRTDHMCCOAWTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-2-4-8(11-7-10)9-5-3-6-12-9/h3,5-6,8,11H,2,4H2,1H3.
What are the key properties of 1-thiophen-2-ylbutylcyanamide?
1-thiophen-2-ylbutylcyanamide has a molecular weight of 180.28 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-ylbutylcyanamide is sourced from PubChem (CID 62481656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).