N-cyclopentyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carbothioamide

C15H20N2OS — CID 116509884

IUPACN-cyclopentyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carbothioamide
SMILESS=C(NC1CCCC1)N1CCCOc2ccccc21
InChIInChI=1S/C15H20N2OS/c19-15(16-12-6-1-2-7-12)17-10-5-11-18-14-9-4-3-8-13(14)17/h3-4,8-9,12H,1-2,5-7,10-11H2,(H,16,19)
InChIKeyWXEAVUQUCLVWMV-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.09
Rot. Bonds1

About N-cyclopentyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carbothioamide

N-cyclopentyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carbothioamide (PubChem CID 116509884) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is N-cyclopentyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carbothioamide.

Molecular Properties

Compound NameN-cyclopentyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carbothioamide
PubChem CID116509884
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC NameN-cyclopentyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carbothioamide
SMILESS=C(NC1CCCC1)N1CCCOc2ccccc21
InChIInChI=1S/C15H20N2OS/c19-15(16-12-6-1-2-7-12)17-10-5-11-18-14-9-4-3-8-13(14)17/h3-4,8-9,12H,1-2,5-7,10-11H2,(H,16,19)
InChIKeyWXEAVUQUCLVWMV-UHFFFAOYSA-N
XLogP3.09
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-2,3-dihydroindole-1-carbothioamide
CID 19686662
N-cyclopentyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide
CID 116508696
N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carbothioamide
CID 134094787
methyl 3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 66829621
cyclopentyl(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 110712921
N-cyclopropyl-4-methyl-2,3-dihydroquinoxaline-1-carbothioamide
CID 116508695
1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2-methylpropan-1-one
CID 112703215
N-cyclopentyl-5-(2,3-dihydro-1,4-benzoxazin-4-yl)thiophene-2-carboxamide
CID 20947617
(3-bromo-2-pyridinyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
CID 107519275
N-cyclohexyl-3-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 116508561
(E)-1-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)but-2-en-1-one
CID 112645715
N,N-diethyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxamide
CID 116657610

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carbothioamide?
The IUPAC name of N-cyclopentyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carbothioamide (CID 116509884) is N-cyclopentyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carbothioamide.
What is the SMILES notation for N-cyclopentyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carbothioamide?
The canonical SMILES for N-cyclopentyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carbothioamide is S=C(NC1CCCC1)N1CCCOc2ccccc21.
What is the InChIKey of N-cyclopentyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carbothioamide?
The InChIKey is WXEAVUQUCLVWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c19-15(16-12-6-1-2-7-12)17-10-5-11-18-14-9-4-3-8-13(14)17/h3-4,8-9,12H,1-2,5-7,10-11H2,(H,16,19).
What are the key properties of N-cyclopentyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carbothioamide?
N-cyclopentyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carbothioamide has a molecular weight of 276.40 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3,4-dihydro-2H-1,5-benzoxazepine-5-carbothioamide is sourced from PubChem (CID 116509884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).