N-[(3-aminophenyl)methyl]-2,5-dibromo-N-propan-2-ylthiophene-3-carboxamide

C15H16Br2N2OS — CID 107959331

IUPACN-[(3-aminophenyl)methyl]-2,5-dibromo-N-propan-2-ylthiophene-3-carboxamide
SMILESCC(C)N(Cc1cccc(N)c1)C(=O)c1cc(Br)sc1Br
InChIInChI=1S/C15H16Br2N2OS/c1-9(2)19(8-10-4-3-5-11(18)6-10)15(20)12-7-13(16)21-14(12)17/h3-7,9H,8,18H2,1-2H3
InChIKeyXWFNSRRSFAEDPU-UHFFFAOYSA-N
MW432.18 g/mol
LogP4.91
Rot. Bonds4

About N-[(3-aminophenyl)methyl]-2,5-dibromo-N-propan-2-ylthiophene-3-carboxamide

N-[(3-aminophenyl)methyl]-2,5-dibromo-N-propan-2-ylthiophene-3-carboxamide (PubChem CID 107959331) has the molecular formula C15H16Br2N2OS and a molecular weight of 432.18 g/mol. Its IUPAC name is N-[(3-aminophenyl)methyl]-2,5-dibromo-N-propan-2-ylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(3-aminophenyl)methyl]-2,5-dibromo-N-propan-2-ylthiophene-3-carboxamide
PubChem CID107959331
Molecular FormulaC15H16Br2N2OS
Molecular Weight432.18 g/mol
Exact Mass429.94
IUPAC NameN-[(3-aminophenyl)methyl]-2,5-dibromo-N-propan-2-ylthiophene-3-carboxamide
SMILESCC(C)N(Cc1cccc(N)c1)C(=O)c1cc(Br)sc1Br
InChIInChI=1S/C15H16Br2N2OS/c1-9(2)19(8-10-4-3-5-11(18)6-10)15(20)12-7-13(16)21-14(12)17/h3-7,9H,8,18H2,1-2H3
InChIKeyXWFNSRRSFAEDPU-UHFFFAOYSA-N
XLogP4.91
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.18
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-aminophenyl)methyl]-4-hydroxy-N-propan-2-ylbenzamide
CID 43460181
N-[(3-aminophenyl)methyl]-3-bromo-N-propan-2-ylpyridine-2-carboxamide
CID 107516858
N-[(3-aminophenyl)methyl]-3-fluoro-N-propan-2-ylbenzamide
CID 43460200
N-[(3-aminophenyl)methyl]-6-methyl-N-propan-2-ylpyridine-3-carboxamide
CID 43460190
N-[(3-aminophenyl)methyl]-N-propan-2-ylthiadiazole-4-carboxamide
CID 65214123
N-[(3-aminophenyl)methyl]-4-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide
CID 43460178
N-[(3-aminophenyl)methyl]-N-propan-2-ylpyridazine-4-carboxamide
CID 104669124
2,5-dibromo-N-[(3-carbamothioylphenyl)methyl]-N-methylthiophene-3-carboxamide
CID 107961783
1-[(3-aminophenyl)methyl]-3-cyclopropyl-1-propan-2-ylurea
CID 62700032
N-[(4-aminophenyl)methyl]-5-bromo-N-propan-2-ylthiophene-3-carboxamide
CID 107959329
N-[1-(3-aminophenyl)ethyl]-2,5-dibromothiophene-3-carboxamide
CID 107959305
2,4-diamino-N-propan-2-yl-N-(thiophen-2-ylmethyl)benzamide
CID 61449973

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminophenyl)methyl]-2,5-dibromo-N-propan-2-ylthiophene-3-carboxamide?
The IUPAC name of N-[(3-aminophenyl)methyl]-2,5-dibromo-N-propan-2-ylthiophene-3-carboxamide (CID 107959331) is N-[(3-aminophenyl)methyl]-2,5-dibromo-N-propan-2-ylthiophene-3-carboxamide.
What is the SMILES notation for N-[(3-aminophenyl)methyl]-2,5-dibromo-N-propan-2-ylthiophene-3-carboxamide?
The canonical SMILES for N-[(3-aminophenyl)methyl]-2,5-dibromo-N-propan-2-ylthiophene-3-carboxamide is CC(C)N(Cc1cccc(N)c1)C(=O)c1cc(Br)sc1Br.
What is the InChIKey of N-[(3-aminophenyl)methyl]-2,5-dibromo-N-propan-2-ylthiophene-3-carboxamide?
The InChIKey is XWFNSRRSFAEDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2N2OS/c1-9(2)19(8-10-4-3-5-11(18)6-10)15(20)12-7-13(16)21-14(12)17/h3-7,9H,8,18H2,1-2H3.
What are the key properties of N-[(3-aminophenyl)methyl]-2,5-dibromo-N-propan-2-ylthiophene-3-carboxamide?
N-[(3-aminophenyl)methyl]-2,5-dibromo-N-propan-2-ylthiophene-3-carboxamide has a molecular weight of 432.18 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminophenyl)methyl]-2,5-dibromo-N-propan-2-ylthiophene-3-carboxamide is sourced from PubChem (CID 107959331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).