1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)imidazole-2-carbothioamide

C14H14N4OS — CID 103314511

IUPAC1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)imidazole-2-carbothioamide
SMILESNC(=S)c1nccn1C1CCc2ccccc2NC1=O
InChIInChI=1S/C14H14N4OS/c15-12(20)13-16-7-8-18(13)11-6-5-9-3-1-2-4-10(9)17-14(11)19/h1-4,7-8,11H,5-6H2,(H2,15,20)(H,17,19)
InChIKeyWEBFZRMFCQOTLK-UHFFFAOYSA-N
MW286.36 g/mol
LogP1.64
Rot. Bonds2

About 1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)imidazole-2-carbothioamide

1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)imidazole-2-carbothioamide (PubChem CID 103314511) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)imidazole-2-carbothioamide.

Molecular Properties

Compound Name1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)imidazole-2-carbothioamide
PubChem CID103314511
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)imidazole-2-carbothioamide
SMILESNC(=S)c1nccn1C1CCc2ccccc2NC1=O
InChIInChI=1S/C14H14N4OS/c15-12(20)13-16-7-8-18(13)11-6-5-9-3-1-2-4-10(9)17-14(11)19/h1-4,7-8,11H,5-6H2,(H2,15,20)(H,17,19)
InChIKeyWEBFZRMFCQOTLK-UHFFFAOYSA-N
XLogP1.64
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]isoindole-1,3-dione
CID 92977923
3-(4,5,6,7-tetrahydrobenzimidazol-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103314544
(3S)-3-(4-hydroxypiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 124681414
(3S)-3-(4-oxoquinazolin-3-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 51721884
3-(4-chloro-5-iodo-6-oxopyrimidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313864
3-(3-amino-3-methylazetidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103314517
3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 122145878
(3R)-1-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]piperidine-3-carboxylic acid
CID 129427540
(3R)-3-(6-fluoro-4-oxoquinazolin-3-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 51720999
1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)piperazine-2-carboxamide
CID 103313805
3-(4-acetylpiperidin-1-yl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313626
6a,7,8,11-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,9-dione
CID 11820613

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)imidazole-2-carbothioamide?
The IUPAC name of 1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)imidazole-2-carbothioamide (CID 103314511) is 1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)imidazole-2-carbothioamide.
What is the SMILES notation for 1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)imidazole-2-carbothioamide?
The canonical SMILES for 1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)imidazole-2-carbothioamide is NC(=S)c1nccn1C1CCc2ccccc2NC1=O.
What is the InChIKey of 1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)imidazole-2-carbothioamide?
The InChIKey is WEBFZRMFCQOTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c15-12(20)13-16-7-8-18(13)11-6-5-9-3-1-2-4-10(9)17-14(11)19/h1-4,7-8,11H,5-6H2,(H2,15,20)(H,17,19).
What are the key properties of 1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)imidazole-2-carbothioamide?
1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)imidazole-2-carbothioamide has a molecular weight of 286.36 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)imidazole-2-carbothioamide is sourced from PubChem (CID 103314511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).