(2-amino-4-bromophenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone

C14H19BrN2OS — CID 107454910

IUPAC(2-amino-4-bromophenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
SMILESCC1(C)CCN(C(=O)c2ccc(Br)cc2N)CCS1
InChIInChI=1S/C14H19BrN2OS/c1-14(2)5-6-17(7-8-19-14)13(18)11-4-3-10(15)9-12(11)16/h3-4,9H,5-8,16H2,1-2H3
InChIKeyVEEBWFDBCPZSDO-UHFFFAOYSA-N
MW343.29 g/mol
LogP3.39
Rot. Bonds1

About (2-amino-4-bromophenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone

(2-amino-4-bromophenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone (PubChem CID 107454910) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is (2-amino-4-bromophenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(2-amino-4-bromophenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
PubChem CID107454910
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name(2-amino-4-bromophenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
SMILESCC1(C)CCN(C(=O)c2ccc(Br)cc2N)CCS1
InChIInChI=1S/C14H19BrN2OS/c1-14(2)5-6-17(7-8-19-14)13(18)11-4-3-10(15)9-12(11)16/h3-4,9H,5-8,16H2,1-2H3
InChIKeyVEEBWFDBCPZSDO-UHFFFAOYSA-N
XLogP3.39
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 53.39
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

(2-amino-4-bromophenyl)-(1,4-thiazepan-4-yl)methanone
CID 79722119
(2-amino-4-bromophenyl)-(azepan-1-yl)methanone
CID 69071535
(3-amino-4-methylphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107452508
(7,7-dimethyl-1,4-thiazepan-4-yl)-(2-fluoro-4-methylphenyl)methanone
CID 107300773
(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-fluoro-2-hydroxyphenyl)methanone
CID 107300693
(5-chloro-2-hydroxyphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107300679
(7,7-dimethyl-1,4-thiazepan-4-yl)-(2-fluoro-5-methylphenyl)methanone
CID 107300708
(2-amino-4-bromophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 79706736
(2,4-diaminophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 62935991
1-(2-amino-4-bromobenzoyl)piperidine-4-carboxylic acid
CID 79722642
(4-bromo-2-methylphenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 172648533
(6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107300795

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-bromophenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (2-amino-4-bromophenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone (CID 107454910) is (2-amino-4-bromophenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (2-amino-4-bromophenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (2-amino-4-bromophenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone is CC1(C)CCN(C(=O)c2ccc(Br)cc2N)CCS1.
What is the InChIKey of (2-amino-4-bromophenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The InChIKey is VEEBWFDBCPZSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-14(2)5-6-17(7-8-19-14)13(18)11-4-3-10(15)9-12(11)16/h3-4,9H,5-8,16H2,1-2H3.
What are the key properties of (2-amino-4-bromophenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
(2-amino-4-bromophenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone has a molecular weight of 343.29 g/mol, XLogP of 3.39, 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)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 107454910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).