3-(4-amino-2-bromophenyl)sulfanyl-N-cyclopropylpropanamide

C12H15BrN2OS — CID 82841438

IUPAC3-(4-amino-2-bromophenyl)sulfanyl-N-cyclopropylpropanamide
SMILESNc1ccc(SCCC(=O)NC2CC2)c(Br)c1
InChIInChI=1S/C12H15BrN2OS/c13-10-7-8(14)1-4-11(10)17-6-5-12(16)15-9-2-3-9/h1,4,7,9H,2-3,5-6,14H2,(H,15,16)
InChIKeyVVQAPQZYMKDPKA-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.79
Rot. Bonds5

About 3-(4-amino-2-bromophenyl)sulfanyl-N-cyclopropylpropanamide

3-(4-amino-2-bromophenyl)sulfanyl-N-cyclopropylpropanamide (PubChem CID 82841438) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is 3-(4-amino-2-bromophenyl)sulfanyl-N-cyclopropylpropanamide.

Molecular Properties

Compound Name3-(4-amino-2-bromophenyl)sulfanyl-N-cyclopropylpropanamide
PubChem CID82841438
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC Name3-(4-amino-2-bromophenyl)sulfanyl-N-cyclopropylpropanamide
SMILESNc1ccc(SCCC(=O)NC2CC2)c(Br)c1
InChIInChI=1S/C12H15BrN2OS/c13-10-7-8(14)1-4-11(10)17-6-5-12(16)15-9-2-3-9/h1,4,7,9H,2-3,5-6,14H2,(H,15,16)
InChIKeyVVQAPQZYMKDPKA-UHFFFAOYSA-N
XLogP2.79
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-amino-4-chlorophenyl)sulfanyl-N-cyclopropylpropanamide
CID 55098398
4-(4-amino-2-bromoanilino)-N-cyclopropylbutanamide
CID 79394565
3-(2-amino-5-fluorophenyl)sulfanyl-N-cyclopropylpropanamide
CID 79147919
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-cyclopropylpropanamide
CID 62626845
N-cyclopropyl-3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanamide
CID 62627578
2-(4-amino-2-bromophenyl)sulfinyl-N-cyclopentylacetamide
CID 82833917
3-(2-bromophenyl)sulfanyl-N-piperidin-3-ylpropanamide
CID 119425746
2-(4-amino-2-bromophenyl)sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 82841898
2-(4-amino-2-bromophenyl)sulfanyl-N-(2-methylpropyl)acetamide
CID 82840597
[3-(cyclopropylamino)-3-oxopropyl] 2,4-diaminobenzoate
CID 62628318
2-(4-amino-2-bromophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 82840777
2-(4-amino-2-bromophenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 82841648

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-bromophenyl)sulfanyl-N-cyclopropylpropanamide?
The IUPAC name of 3-(4-amino-2-bromophenyl)sulfanyl-N-cyclopropylpropanamide (CID 82841438) is 3-(4-amino-2-bromophenyl)sulfanyl-N-cyclopropylpropanamide.
What is the SMILES notation for 3-(4-amino-2-bromophenyl)sulfanyl-N-cyclopropylpropanamide?
The canonical SMILES for 3-(4-amino-2-bromophenyl)sulfanyl-N-cyclopropylpropanamide is Nc1ccc(SCCC(=O)NC2CC2)c(Br)c1.
What is the InChIKey of 3-(4-amino-2-bromophenyl)sulfanyl-N-cyclopropylpropanamide?
The InChIKey is VVQAPQZYMKDPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c13-10-7-8(14)1-4-11(10)17-6-5-12(16)15-9-2-3-9/h1,4,7,9H,2-3,5-6,14H2,(H,15,16).
What are the key properties of 3-(4-amino-2-bromophenyl)sulfanyl-N-cyclopropylpropanamide?
3-(4-amino-2-bromophenyl)sulfanyl-N-cyclopropylpropanamide has a molecular weight of 315.24 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-bromophenyl)sulfanyl-N-cyclopropylpropanamide is sourced from PubChem (CID 82841438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).