(2-amino-4-bromophenyl)-(1,4-thiazepan-4-yl)methanone

C12H15BrN2OS — CID 79722119

IUPAC(2-amino-4-bromophenyl)-(1,4-thiazepan-4-yl)methanone
SMILESNc1cc(Br)ccc1C(=O)N1CCCSCC1
InChIInChI=1S/C12H15BrN2OS/c13-9-2-3-10(11(14)8-9)12(16)15-4-1-6-17-7-5-15/h2-3,8H,1,4-7,14H2
InChIKeyVYKGLARFIBFGMW-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.61
Rot. Bonds1

About (2-amino-4-bromophenyl)-(1,4-thiazepan-4-yl)methanone

(2-amino-4-bromophenyl)-(1,4-thiazepan-4-yl)methanone (PubChem CID 79722119) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is (2-amino-4-bromophenyl)-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(2-amino-4-bromophenyl)-(1,4-thiazepan-4-yl)methanone
PubChem CID79722119
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC Name(2-amino-4-bromophenyl)-(1,4-thiazepan-4-yl)methanone
SMILESNc1cc(Br)ccc1C(=O)N1CCCSCC1
InChIInChI=1S/C12H15BrN2OS/c13-9-2-3-10(11(14)8-9)12(16)15-4-1-6-17-7-5-15/h2-3,8H,1,4-7,14H2
InChIKeyVYKGLARFIBFGMW-UHFFFAOYSA-N
XLogP2.61
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-amino-4-bromophenyl)-(1,4-thiazepan-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-amino-4-bromophenyl)-(azepan-1-yl)methanone
CID 69071535
(5-bromo-2-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone
CID 75417387
(2-amino-4-bromophenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107454910
[4-bromo-2-(difluoromethyl)phenyl]-thiomorpholin-4-ylmethanone
CID 125474315
(2-amino-4-bromophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 79706736
1-(2-amino-4-bromobenzoyl)piperidine-4-carboxylic acid
CID 79722642
(3-amino-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
CID 112575733
1-(2-amino-4-bromobenzoyl)piperidine-3-carboxamide
CID 79714737
(2,4-diaminophenyl)-pyrrolidin-1-ylmethanone
CID 61091444
(2-amino-4-bromophenyl)-(4-prop-2-enylpiperazin-1-yl)methanone
CID 79722355
2-(1,4-thiazepane-4-carbonyl)benzoic acid
CID 61419510
(3-bromo-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
CID 103995516

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-bromophenyl)-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of (2-amino-4-bromophenyl)-(1,4-thiazepan-4-yl)methanone (CID 79722119) is (2-amino-4-bromophenyl)-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (2-amino-4-bromophenyl)-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (2-amino-4-bromophenyl)-(1,4-thiazepan-4-yl)methanone is Nc1cc(Br)ccc1C(=O)N1CCCSCC1.
What is the InChIKey of (2-amino-4-bromophenyl)-(1,4-thiazepan-4-yl)methanone?
The InChIKey is VYKGLARFIBFGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c13-9-2-3-10(11(14)8-9)12(16)15-4-1-6-17-7-5-15/h2-3,8H,1,4-7,14H2.
What are the key properties of (2-amino-4-bromophenyl)-(1,4-thiazepan-4-yl)methanone?
(2-amino-4-bromophenyl)-(1,4-thiazepan-4-yl)methanone has a molecular weight of 315.24 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-bromophenyl)-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 79722119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).