3-chloro-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzenecarbothioamide

C16H15ClN2OS — CID 63192758

IUPAC3-chloro-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCOc3ccccc3C2)c(Cl)c1
InChIInChI=1S/C16H15ClN2OS/c17-13-9-11(16(18)21)5-6-14(13)19-7-8-20-15-4-2-1-3-12(15)10-19/h1-6,9H,7-8,10H2,(H2,18,21)
InChIKeyPOPDXSMOYJDZNG-UHFFFAOYSA-N
MW318.83 g/mol
LogP3.37
Rot. Bonds2

About 3-chloro-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzenecarbothioamide

3-chloro-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzenecarbothioamide (PubChem CID 63192758) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is 3-chloro-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzenecarbothioamide
PubChem CID63192758
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name3-chloro-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCOc3ccccc3C2)c(Cl)c1
InChIInChI=1S/C16H15ClN2OS/c17-13-9-11(16(18)21)5-6-14(13)19-7-8-20-15-4-2-1-3-12(15)10-19/h1-6,9H,7-8,10H2,(H2,18,21)
InChIKeyPOPDXSMOYJDZNG-UHFFFAOYSA-N
XLogP3.37
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzenecarbothioamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzenecarbothioamide (CID 63192758) is 3-chloro-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzenecarbothioamide is NC(=S)c1ccc(N2CCOc3ccccc3C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzenecarbothioamide?
The InChIKey is POPDXSMOYJDZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c17-13-9-11(16(18)21)5-6-14(13)19-7-8-20-15-4-2-1-3-12(15)10-19/h1-6,9H,7-8,10H2,(H2,18,21).
What are the key properties of 3-chloro-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzenecarbothioamide?
3-chloro-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzenecarbothioamide has a molecular weight of 318.83 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzenecarbothioamide is sourced from PubChem (CID 63192758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).