(3-amino-4-methylphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone

C15H22N2OS — CID 107452508

IUPAC(3-amino-4-methylphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
SMILESCc1ccc(C(=O)N2CCSC(C)(C)CC2)cc1N
InChIInChI=1S/C15H22N2OS/c1-11-4-5-12(10-13(11)16)14(18)17-7-6-15(2,3)19-9-8-17/h4-5,10H,6-9,16H2,1-3H3
InChIKeyIVXHJEUEGXHVNG-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.93
Rot. Bonds1

About (3-amino-4-methylphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone

(3-amino-4-methylphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone (PubChem CID 107452508) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is (3-amino-4-methylphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(3-amino-4-methylphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
PubChem CID107452508
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name(3-amino-4-methylphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
SMILESCc1ccc(C(=O)N2CCSC(C)(C)CC2)cc1N
InChIInChI=1S/C15H22N2OS/c1-11-4-5-12(10-13(11)16)14(18)17-7-6-15(2,3)19-9-8-17/h4-5,10H,6-9,16H2,1-3H3
InChIKeyIVXHJEUEGXHVNG-UHFFFAOYSA-N
XLogP2.93
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.93
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

(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 107300756
(3-amino-4-methylphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403478
3-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)benzenecarbothioamide
CID 107455050
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-N'-hydroxybenzenecarboximidamide
CID 107457765
(6-bromo-3-pyridinyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107300795
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)pyridine-2-carboxylic acid
CID 107457873
4-(7,7-dimethyl-1,4-thiazepane-4-carbonyl)-1-methylpyridin-2-one
CID 107300658
(2-amino-4-bromophenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107454910
(3-amino-4-methylphenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 54976973
(3-amino-4-methylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 16789345
1-(3-amino-4-methylbenzoyl)piperidine-4-carboxylic acid
CID 61158258
(3-amino-4-methylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43372645

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-methylphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The IUPAC name of (3-amino-4-methylphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone (CID 107452508) is (3-amino-4-methylphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (3-amino-4-methylphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (3-amino-4-methylphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone is Cc1ccc(C(=O)N2CCSC(C)(C)CC2)cc1N.
What is the InChIKey of (3-amino-4-methylphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
The InChIKey is IVXHJEUEGXHVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-11-4-5-12(10-13(11)16)14(18)17-7-6-15(2,3)19-9-8-17/h4-5,10H,6-9,16H2,1-3H3.
What are the key properties of (3-amino-4-methylphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone?
(3-amino-4-methylphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone has a molecular weight of 278.42 g/mol, XLogP of 2.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-methylphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 107452508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).