N-[(E)-(2-hydroxyphenyl)methylideneamino]azepane-1-carbothioamide

C14H19N3OS — CID 135505711

IUPACN-[(E)-(2-hydroxyphenyl)methylideneamino]azepane-1-carbothioamide
SMILESOc1ccccc1/C=N/NC(=S)N1CCCCCC1
InChIInChI=1S/C14H19N3OS/c18-13-8-4-3-7-12(13)11-15-16-14(19)17-9-5-1-2-6-10-17/h3-4,7-8,11,18H,1-2,5-6,9-10H2,(H,16,19)/b15-11+
InChIKeyYDSSNWBFQRBXNF-RVDMUPIBSA-N
MW277.39 g/mol
LogP2.48
Rot. Bonds2

About N-[(E)-(2-hydroxyphenyl)methylideneamino]azepane-1-carbothioamide

N-[(E)-(2-hydroxyphenyl)methylideneamino]azepane-1-carbothioamide (PubChem CID 135505711) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is N-[(E)-(2-hydroxyphenyl)methylideneamino]azepane-1-carbothioamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxyphenyl)methylideneamino]azepane-1-carbothioamide
PubChem CID135505711
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC NameN-[(E)-(2-hydroxyphenyl)methylideneamino]azepane-1-carbothioamide
SMILESOc1ccccc1/C=N/NC(=S)N1CCCCCC1
InChIInChI=1S/C14H19N3OS/c18-13-8-4-3-7-12(13)11-15-16-14(19)17-9-5-1-2-6-10-17/h3-4,7-8,11,18H,1-2,5-6,9-10H2,(H,16,19)/b15-11+
InChIKeyYDSSNWBFQRBXNF-RVDMUPIBSA-N
XLogP2.48
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxyphenyl)methylideneamino]azepane-1-carbothioamide?
The IUPAC name of N-[(E)-(2-hydroxyphenyl)methylideneamino]azepane-1-carbothioamide (CID 135505711) is N-[(E)-(2-hydroxyphenyl)methylideneamino]azepane-1-carbothioamide.
What is the SMILES notation for N-[(E)-(2-hydroxyphenyl)methylideneamino]azepane-1-carbothioamide?
The canonical SMILES for N-[(E)-(2-hydroxyphenyl)methylideneamino]azepane-1-carbothioamide is Oc1ccccc1/C=N/NC(=S)N1CCCCCC1.
What is the InChIKey of N-[(E)-(2-hydroxyphenyl)methylideneamino]azepane-1-carbothioamide?
The InChIKey is YDSSNWBFQRBXNF-RVDMUPIBSA-N. The full InChI is InChI=1S/C14H19N3OS/c18-13-8-4-3-7-12(13)11-15-16-14(19)17-9-5-1-2-6-10-17/h3-4,7-8,11,18H,1-2,5-6,9-10H2,(H,16,19)/b15-11+.
What are the key properties of N-[(E)-(2-hydroxyphenyl)methylideneamino]azepane-1-carbothioamide?
N-[(E)-(2-hydroxyphenyl)methylideneamino]azepane-1-carbothioamide has a molecular weight of 277.39 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxyphenyl)methylideneamino]azepane-1-carbothioamide is sourced from PubChem (CID 135505711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).