3-amino-5-[bis(2-methylpropyl)amino]-N-prop-2-enylthiophene-2-carboxamide

C16H27N3OS — CID 103509837

IUPAC3-amino-5-[bis(2-methylpropyl)amino]-N-prop-2-enylthiophene-2-carboxamide
SMILESC=CCNC(=O)c1sc(N(CC(C)C)CC(C)C)cc1N
InChIInChI=1S/C16H27N3OS/c1-6-7-18-16(20)15-13(17)8-14(21-15)19(9-11(2)3)10-12(4)5/h6,8,11-12H,1,7,9-10,17H2,2-5H3,(H,18,20)
InChIKeyIUCORUBUICOKEH-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.36
Rot. Bonds8

About 3-amino-5-[bis(2-methylpropyl)amino]-N-prop-2-enylthiophene-2-carboxamide

3-amino-5-[bis(2-methylpropyl)amino]-N-prop-2-enylthiophene-2-carboxamide (PubChem CID 103509837) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is 3-amino-5-[bis(2-methylpropyl)amino]-N-prop-2-enylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-[bis(2-methylpropyl)amino]-N-prop-2-enylthiophene-2-carboxamide
PubChem CID103509837
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name3-amino-5-[bis(2-methylpropyl)amino]-N-prop-2-enylthiophene-2-carboxamide
SMILESC=CCNC(=O)c1sc(N(CC(C)C)CC(C)C)cc1N
InChIInChI=1S/C16H27N3OS/c1-6-7-18-16(20)15-13(17)8-14(21-15)19(9-11(2)3)10-12(4)5/h6,8,11-12H,1,7,9-10,17H2,2-5H3,(H,18,20)
InChIKeyIUCORUBUICOKEH-UHFFFAOYSA-N
XLogP3.36
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.36
H-Bond Donors ≤ 52
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-methylbutylamino)-N-prop-2-enylthiophene-2-carboxamide
CID 103425572
3-amino-5-[cyclopropylmethyl(methyl)amino]-N-prop-2-enylthiophene-2-carboxamide
CID 103509596
3-amino-5-[cyclopentylmethyl(methyl)amino]-N-prop-2-enylthiophene-2-carboxamide
CID 103422110
[3-amino-5-[bis(2-methylpropyl)amino]thiophen-2-yl]-cyclopropylmethanone
CID 103509848
3-amino-5-methylsulfanyl-N-prop-2-enylthiophene-2-carboxamide
CID 103526692
3-amino-5-(pentan-3-ylamino)-N-prop-2-enylthiophene-2-carboxamide
CID 103424021
3-amino-5-[methyl(3-methylbutyl)amino]-N-propylthiophene-2-carboxamide
CID 103417808
3-amino-4-cyano-5-[ethyl(2-methylpropyl)amino]-N-prop-2-enylthiophene-2-carboxamide
CID 103420799
3-amino-5-[2-(diethylamino)ethylamino]-N-prop-2-enylthiophene-2-carboxamide
CID 103424763
3-amino-5-(3-methoxypropylamino)-N-prop-2-enylthiophene-2-carboxamide
CID 103426968
3-amino-5-[bis(2-methoxyethyl)amino]-N-methylthiophene-2-carboxamide
CID 103417671
3-amino-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-N-prop-2-enylthiophene-2-carboxamide
CID 103506866

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[bis(2-methylpropyl)amino]-N-prop-2-enylthiophene-2-carboxamide?
The IUPAC name of 3-amino-5-[bis(2-methylpropyl)amino]-N-prop-2-enylthiophene-2-carboxamide (CID 103509837) is 3-amino-5-[bis(2-methylpropyl)amino]-N-prop-2-enylthiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-[bis(2-methylpropyl)amino]-N-prop-2-enylthiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-[bis(2-methylpropyl)amino]-N-prop-2-enylthiophene-2-carboxamide is C=CCNC(=O)c1sc(N(CC(C)C)CC(C)C)cc1N.
What is the InChIKey of 3-amino-5-[bis(2-methylpropyl)amino]-N-prop-2-enylthiophene-2-carboxamide?
The InChIKey is IUCORUBUICOKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-6-7-18-16(20)15-13(17)8-14(21-15)19(9-11(2)3)10-12(4)5/h6,8,11-12H,1,7,9-10,17H2,2-5H3,(H,18,20).
What are the key properties of 3-amino-5-[bis(2-methylpropyl)amino]-N-prop-2-enylthiophene-2-carboxamide?
3-amino-5-[bis(2-methylpropyl)amino]-N-prop-2-enylthiophene-2-carboxamide has a molecular weight of 309.48 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[bis(2-methylpropyl)amino]-N-prop-2-enylthiophene-2-carboxamide is sourced from PubChem (CID 103509837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).