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'}

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Related Compounds

4-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzamide
CID 63356618
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-fluorobenzenecarboximidamide
CID 63192924
4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)aniline
CID 115468958
3-chloro-4-piperidin-1-ylbenzenecarbothioamide
CID 63087102
4-(3,5,6-trichloro-2-pyridinyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 102751070
4-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid
CID 63190582
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid
CID 63193098
3-chloro-4-(4-methyl-3-oxopiperazin-1-yl)benzenecarbothioamide
CID 64695893
3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide
CID 63086939
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile
CID 60968039
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methylbenzonitrile
CID 107927465
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-fluorobenzonitrile
CID 63669558

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).