(NE)-N-(2-benzhydrylidenethiepan-3-ylidene)hydroxylamine

C19H19NOS — CID 139095901

IUPAC(NE)-N-(2-benzhydrylidenethiepan-3-ylidene)hydroxylamine
SMILESO/N=C1\CCCCSC1=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NOS/c21-20-17-13-7-8-14-22-19(17)18(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12,21H,7-8,13-14H2/b20-17+
InChIKeyCYMAMPSPBZGBKC-LVZFUZTISA-N
MW309.43 g/mol
LogP5.19
Rot. Bonds2

About (NE)-N-(2-benzhydrylidenethiepan-3-ylidene)hydroxylamine

(NE)-N-(2-benzhydrylidenethiepan-3-ylidene)hydroxylamine (PubChem CID 139095901) has the molecular formula C19H19NOS and a molecular weight of 309.43 g/mol. Its IUPAC name is (NE)-N-(2-benzhydrylidenethiepan-3-ylidene)hydroxylamine.

Molecular Properties

Compound Name(NE)-N-(2-benzhydrylidenethiepan-3-ylidene)hydroxylamine
PubChem CID139095901
Molecular FormulaC19H19NOS
Molecular Weight309.43 g/mol
Exact Mass309.12
IUPAC Name(NE)-N-(2-benzhydrylidenethiepan-3-ylidene)hydroxylamine
SMILESO/N=C1\CCCCSC1=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H19NOS/c21-20-17-13-7-8-14-22-19(17)18(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12,21H,7-8,13-14H2/b20-17+
InChIKeyCYMAMPSPBZGBKC-LVZFUZTISA-N
XLogP5.19
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.43
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-(2-benzhydrylidenethiepan-3-ylidene)hydroxylamine?
The IUPAC name of (NE)-N-(2-benzhydrylidenethiepan-3-ylidene)hydroxylamine (CID 139095901) is (NE)-N-(2-benzhydrylidenethiepan-3-ylidene)hydroxylamine.
What is the SMILES notation for (NE)-N-(2-benzhydrylidenethiepan-3-ylidene)hydroxylamine?
The canonical SMILES for (NE)-N-(2-benzhydrylidenethiepan-3-ylidene)hydroxylamine is O/N=C1\CCCCSC1=C(c1ccccc1)c1ccccc1.
What is the InChIKey of (NE)-N-(2-benzhydrylidenethiepan-3-ylidene)hydroxylamine?
The InChIKey is CYMAMPSPBZGBKC-LVZFUZTISA-N. The full InChI is InChI=1S/C19H19NOS/c21-20-17-13-7-8-14-22-19(17)18(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12,21H,7-8,13-14H2/b20-17+.
What are the key properties of (NE)-N-(2-benzhydrylidenethiepan-3-ylidene)hydroxylamine?
(NE)-N-(2-benzhydrylidenethiepan-3-ylidene)hydroxylamine has a molecular weight of 309.43 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(2-benzhydrylidenethiepan-3-ylidene)hydroxylamine is sourced from PubChem (CID 139095901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).