N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide

C17H18N2S — CID 115629749

IUPACN-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCc2ccccc2CC1
InChIInChI=1S/C17H18N2S/c20-17(18-16-8-2-1-3-9-16)19-12-10-14-6-4-5-7-15(14)11-13-19/h1-9H,10-13H2,(H,18,20)
InChIKeyIPMCCRGPDCWVMA-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.48
Rot. Bonds1

About N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide

N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide (PubChem CID 115629749) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide.

Molecular Properties

Compound NameN-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
PubChem CID115629749
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC NameN-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCc2ccccc2CC1
InChIInChI=1S/C17H18N2S/c20-17(18-16-8-2-1-3-9-16)19-12-10-14-6-4-5-7-15(14)11-13-19/h1-9H,10-13H2,(H,18,20)
InChIKeyIPMCCRGPDCWVMA-UHFFFAOYSA-N
XLogP3.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 3772062
N-phenylmorpholine-4-carbothioamide
CID 139054920
N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide
CID 45366687
methyl 4-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
CID 856666
4-benzhydryl-N-phenylpiperazine-1-carbothioamide
CID 1109251
4-(2-methylpropyl)-N-phenylpiperazine-1-carbothioamide
CID 45366684
2-methyl-1-N,4-N-diphenylpiperazine-1,4-dicarbothioamide
CID 4085607
N-(2-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 8619696
3,3-dimethyl-N-phenylpyrrolidine-1-carbothioamide
CID 115662460
N-phenyl-4-(thian-4-yl)piperazine-1-carbothioamide
CID 100568635
N-phenyl-4-propan-2-ylazepane-1-carbothioamide
CID 115627654
(3S)-3-methyl-N-phenylpiperidine-1-carbothioamide
CID 785499

Frequently Asked Questions

What is the IUPAC name of N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide?
The IUPAC name of N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide (CID 115629749) is N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide.
What is the SMILES notation for N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide?
The canonical SMILES for N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide is S=C(Nc1ccccc1)N1CCc2ccccc2CC1.
What is the InChIKey of N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide?
The InChIKey is IPMCCRGPDCWVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c20-17(18-16-8-2-1-3-9-16)19-12-10-14-6-4-5-7-15(14)11-13-19/h1-9H,10-13H2,(H,18,20).
What are the key properties of N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide?
N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide has a molecular weight of 282.41 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide is sourced from PubChem (CID 115629749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).