3-amino-5-(3-methylbutylamino)-N-prop-2-enylthiophene-2-carboxamide

C13H21N3OS — CID 103425572

IUPAC3-amino-5-(3-methylbutylamino)-N-prop-2-enylthiophene-2-carboxamide
SMILESC=CCNC(=O)c1sc(NCCC(C)C)cc1N
InChIInChI=1S/C13H21N3OS/c1-4-6-16-13(17)12-10(14)8-11(18-12)15-7-5-9(2)3/h4,8-9,15H,1,5-7,14H2,2-3H3,(H,16,17)
InChIKeyOJTKSTJCXWGJMH-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.70
Rot. Bonds7

About 3-amino-5-(3-methylbutylamino)-N-prop-2-enylthiophene-2-carboxamide

3-amino-5-(3-methylbutylamino)-N-prop-2-enylthiophene-2-carboxamide (PubChem CID 103425572) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 3-amino-5-(3-methylbutylamino)-N-prop-2-enylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-(3-methylbutylamino)-N-prop-2-enylthiophene-2-carboxamide
PubChem CID103425572
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name3-amino-5-(3-methylbutylamino)-N-prop-2-enylthiophene-2-carboxamide
SMILESC=CCNC(=O)c1sc(NCCC(C)C)cc1N
InChIInChI=1S/C13H21N3OS/c1-4-6-16-13(17)12-10(14)8-11(18-12)15-7-5-9(2)3/h4,8-9,15H,1,5-7,14H2,2-3H3,(H,16,17)
InChIKeyOJTKSTJCXWGJMH-UHFFFAOYSA-N
XLogP2.70
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-(3-methoxypropylamino)-N-prop-2-enylthiophene-2-carboxamide
CID 103426968
3-amino-5-[2-(diethylamino)ethylamino]-N-prop-2-enylthiophene-2-carboxamide
CID 103424763
1-[3-amino-5-(3-methylbutylamino)thiophen-2-yl]-2-methylpropan-1-one
CID 103425678
3-amino-5-(pentan-3-ylamino)-N-prop-2-enylthiophene-2-carboxamide
CID 103424021
3-amino-5-[bis(2-methylpropyl)amino]-N-prop-2-enylthiophene-2-carboxamide
CID 103509837
3-amino-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-N-prop-2-enylthiophene-2-carboxamide
CID 103506866
3-amino-5-methylsulfanyl-N-prop-2-enylthiophene-2-carboxamide
CID 103526692
3-amino-4-methoxy-5-(3-methylbutylamino)-N-prop-2-enylthiophene-2-carboxamide
CID 103425603
3-amino-5-[(3-bromophenyl)methylamino]-N-prop-2-enylthiophene-2-carboxamide
CID 103507889
3-amino-N-ethyl-5-(2-methylsulfonylethylamino)thiophene-2-carboxamide
CID 103432235
3-amino-5-[3-(diethylamino)propylamino]-N-propylthiophene-2-carboxamide
CID 103425930
3-amino-5-[2-[di(propan-2-yl)amino]ethylamino]thiophene-2-carboxamide
CID 103424880

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3-methylbutylamino)-N-prop-2-enylthiophene-2-carboxamide?
The IUPAC name of 3-amino-5-(3-methylbutylamino)-N-prop-2-enylthiophene-2-carboxamide (CID 103425572) is 3-amino-5-(3-methylbutylamino)-N-prop-2-enylthiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-(3-methylbutylamino)-N-prop-2-enylthiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-(3-methylbutylamino)-N-prop-2-enylthiophene-2-carboxamide is C=CCNC(=O)c1sc(NCCC(C)C)cc1N.
What is the InChIKey of 3-amino-5-(3-methylbutylamino)-N-prop-2-enylthiophene-2-carboxamide?
The InChIKey is OJTKSTJCXWGJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-4-6-16-13(17)12-10(14)8-11(18-12)15-7-5-9(2)3/h4,8-9,15H,1,5-7,14H2,2-3H3,(H,16,17).
What are the key properties of 3-amino-5-(3-methylbutylamino)-N-prop-2-enylthiophene-2-carboxamide?
3-amino-5-(3-methylbutylamino)-N-prop-2-enylthiophene-2-carboxamide has a molecular weight of 267.40 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3-methylbutylamino)-N-prop-2-enylthiophene-2-carboxamide is sourced from PubChem (CID 103425572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).