3-amino-5-[(3-bromophenyl)methylamino]-N-prop-2-enylthiophene-2-carboxamide

C15H16BrN3OS — CID 103507889

IUPAC3-amino-5-[(3-bromophenyl)methylamino]-N-prop-2-enylthiophene-2-carboxamide
SMILESC=CCNC(=O)c1sc(NCc2cccc(Br)c2)cc1N
InChIInChI=1S/C15H16BrN3OS/c1-2-6-18-15(20)14-12(17)8-13(21-14)19-9-10-4-3-5-11(16)7-10/h2-5,7-8,19H,1,6,9,17H2,(H,18,20)
InChIKeyPQMNLCFBLJTHJR-UHFFFAOYSA-N
MW366.28 g/mol
LogP3.62
Rot. Bonds6

About 3-amino-5-[(3-bromophenyl)methylamino]-N-prop-2-enylthiophene-2-carboxamide

3-amino-5-[(3-bromophenyl)methylamino]-N-prop-2-enylthiophene-2-carboxamide (PubChem CID 103507889) has the molecular formula C15H16BrN3OS and a molecular weight of 366.28 g/mol. Its IUPAC name is 3-amino-5-[(3-bromophenyl)methylamino]-N-prop-2-enylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-[(3-bromophenyl)methylamino]-N-prop-2-enylthiophene-2-carboxamide
PubChem CID103507889
Molecular FormulaC15H16BrN3OS
Molecular Weight366.28 g/mol
Exact Mass365.02
IUPAC Name3-amino-5-[(3-bromophenyl)methylamino]-N-prop-2-enylthiophene-2-carboxamide
SMILESC=CCNC(=O)c1sc(NCc2cccc(Br)c2)cc1N
InChIInChI=1S/C15H16BrN3OS/c1-2-6-18-15(20)14-12(17)8-13(21-14)19-9-10-4-3-5-11(16)7-10/h2-5,7-8,19H,1,6,9,17H2,(H,18,20)
InChIKeyPQMNLCFBLJTHJR-UHFFFAOYSA-N
XLogP3.62
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.28
LogP ≤ 53.62
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-methylbutylamino)-N-prop-2-enylthiophene-2-carboxamide
CID 103425572
3-amino-5-(pentan-3-ylamino)-N-prop-2-enylthiophene-2-carboxamide
CID 103424021
3-amino-5-[2-(diethylamino)ethylamino]-N-prop-2-enylthiophene-2-carboxamide
CID 103424763
3-amino-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-N-prop-2-enylthiophene-2-carboxamide
CID 103506866
3-amino-N-methyl-5-[(3-methylphenyl)methylamino]thiophene-2-carboxamide
CID 103432151
3-amino-5-methylsulfanyl-N-prop-2-enylthiophene-2-carboxamide
CID 103526692
N-[(3-bromophenyl)methyl]prop-2-en-1-amine
CID 4717920
1-[(3-bromophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981617
3-amino-5-[(3-bromophenyl)methyl-methylamino]-N-ethylthiophene-2-carboxamide
CID 103526615
4-amino-3-[(3-bromophenyl)methylamino]-N-methylbenzamide
CID 63357345
N-(2-amino-2-methylpropyl)-2-(3-bromophenyl)acetamide
CID 81483325
3-amino-N-[(3-bromophenyl)methyl]-4-methylbenzamide
CID 61400942

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(3-bromophenyl)methylamino]-N-prop-2-enylthiophene-2-carboxamide?
The IUPAC name of 3-amino-5-[(3-bromophenyl)methylamino]-N-prop-2-enylthiophene-2-carboxamide (CID 103507889) is 3-amino-5-[(3-bromophenyl)methylamino]-N-prop-2-enylthiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-[(3-bromophenyl)methylamino]-N-prop-2-enylthiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-[(3-bromophenyl)methylamino]-N-prop-2-enylthiophene-2-carboxamide is C=CCNC(=O)c1sc(NCc2cccc(Br)c2)cc1N.
What is the InChIKey of 3-amino-5-[(3-bromophenyl)methylamino]-N-prop-2-enylthiophene-2-carboxamide?
The InChIKey is PQMNLCFBLJTHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3OS/c1-2-6-18-15(20)14-12(17)8-13(21-14)19-9-10-4-3-5-11(16)7-10/h2-5,7-8,19H,1,6,9,17H2,(H,18,20).
What are the key properties of 3-amino-5-[(3-bromophenyl)methylamino]-N-prop-2-enylthiophene-2-carboxamide?
3-amino-5-[(3-bromophenyl)methylamino]-N-prop-2-enylthiophene-2-carboxamide has a molecular weight of 366.28 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(3-bromophenyl)methylamino]-N-prop-2-enylthiophene-2-carboxamide is sourced from PubChem (CID 103507889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).