3-amino-5-(butylamino)-4-cyano-N-ethylthiophene-2-carboxamide

C12H18N4OS — CID 103425201

IUPAC3-amino-5-(butylamino)-4-cyano-N-ethylthiophene-2-carboxamide
SMILESCCCCNc1sc(C(=O)NCC)c(N)c1C#N
InChIInChI=1S/C12H18N4OS/c1-3-5-6-16-12-8(7-13)9(14)10(18-12)11(17)15-4-2/h16H,3-6,14H2,1-2H3,(H,15,17)
InChIKeyJTRFDZQFCKMOIZ-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.16
Rot. Bonds6

About 3-amino-5-(butylamino)-4-cyano-N-ethylthiophene-2-carboxamide

3-amino-5-(butylamino)-4-cyano-N-ethylthiophene-2-carboxamide (PubChem CID 103425201) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-amino-5-(butylamino)-4-cyano-N-ethylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-(butylamino)-4-cyano-N-ethylthiophene-2-carboxamide
PubChem CID103425201
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name3-amino-5-(butylamino)-4-cyano-N-ethylthiophene-2-carboxamide
SMILESCCCCNc1sc(C(=O)NCC)c(N)c1C#N
InChIInChI=1S/C12H18N4OS/c1-3-5-6-16-12-8(7-13)9(14)10(18-12)11(17)15-4-2/h16H,3-6,14H2,1-2H3,(H,15,17)
InChIKeyJTRFDZQFCKMOIZ-UHFFFAOYSA-N
XLogP2.16
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-(butylamino)-4-cyano-N-methylthiophene-2-carboxamide
CID 103425215
3-amino-5-(butylamino)-4-cyanothiophene-2-carboxamide
CID 103425232
3-amino-5-(benzylamino)-4-cyano-N-ethylthiophene-2-carboxamide
CID 103424930
3-amino-5-(butylamino)-N-ethyl-4-propan-2-yloxythiophene-2-carboxamide
CID 103425282
3-amino-4-cyano-5-(3-methoxypropylamino)-N-methylthiophene-2-carboxamide
CID 103426994
3-amino-4-cyano-N-methyl-5-(4,4,4-trifluorobutylamino)thiophene-2-carboxamide
CID 103505953
3-amino-4-cyano-N-methyl-5-(5,5,5-trifluoropentylamino)thiophene-2-carboxamide
CID 103506020
3-amino-4-cyano-5-(3-methoxypropylamino)-N,N-dimethylthiophene-2-carboxamide
CID 103427052
3-amino-4-cyano-N-ethyl-5-[(2-methylcyclopropyl)amino]thiophene-2-carboxamide
CID 103526086
4-amino-2-[3-(dimethylamino)propylamino]-5-propanoylthiophene-3-carbonitrile
CID 103426163
methyl 3-amino-4-cyano-5-(4-methylpentylamino)thiophene-2-carboxylate
CID 103507086
4-amino-5-propanoyl-2-(5,5,5-trifluoropentylamino)thiophene-3-carbonitrile
CID 103506050

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(butylamino)-4-cyano-N-ethylthiophene-2-carboxamide?
The IUPAC name of 3-amino-5-(butylamino)-4-cyano-N-ethylthiophene-2-carboxamide (CID 103425201) is 3-amino-5-(butylamino)-4-cyano-N-ethylthiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-(butylamino)-4-cyano-N-ethylthiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-(butylamino)-4-cyano-N-ethylthiophene-2-carboxamide is CCCCNc1sc(C(=O)NCC)c(N)c1C#N.
What is the InChIKey of 3-amino-5-(butylamino)-4-cyano-N-ethylthiophene-2-carboxamide?
The InChIKey is JTRFDZQFCKMOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-3-5-6-16-12-8(7-13)9(14)10(18-12)11(17)15-4-2/h16H,3-6,14H2,1-2H3,(H,15,17).
What are the key properties of 3-amino-5-(butylamino)-4-cyano-N-ethylthiophene-2-carboxamide?
3-amino-5-(butylamino)-4-cyano-N-ethylthiophene-2-carboxamide has a molecular weight of 266.37 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(butylamino)-4-cyano-N-ethylthiophene-2-carboxamide is sourced from PubChem (CID 103425201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).