N-quinolin-8-yl-N'-sulfanylheptanediamide

C16H19N3O2S — CID 53317827

IUPACN-quinolin-8-yl-N'-sulfanylheptanediamide
SMILESO=C(CCCCCC(=O)Nc1cccc2cccnc12)NS
InChIInChI=1S/C16H19N3O2S/c20-14(9-2-1-3-10-15(21)19-22)18-13-8-4-6-12-7-5-11-17-16(12)13/h4-8,11,22H,1-3,9-10H2,(H,18,20)(H,19,21)
InChIKeyHWSBOLCZWNNRGV-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.08
Rot. Bonds7

About N-quinolin-8-yl-N'-sulfanylheptanediamide

N-quinolin-8-yl-N'-sulfanylheptanediamide (PubChem CID 53317827) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-quinolin-8-yl-N'-sulfanylheptanediamide.

Molecular Properties

Compound NameN-quinolin-8-yl-N'-sulfanylheptanediamide
PubChem CID53317827
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC NameN-quinolin-8-yl-N'-sulfanylheptanediamide
SMILESO=C(CCCCCC(=O)Nc1cccc2cccnc12)NS
InChIInChI=1S/C16H19N3O2S/c20-14(9-2-1-3-10-15(21)19-22)18-13-8-4-6-12-7-5-11-17-16(12)13/h4-8,11,22H,1-3,9-10H2,(H,18,20)(H,19,21)
InChIKeyHWSBOLCZWNNRGV-UHFFFAOYSA-N
XLogP3.08
TPSA71.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-quinolin-8-yl-N'-sulfanylheptanediamide?
The IUPAC name of N-quinolin-8-yl-N'-sulfanylheptanediamide (CID 53317827) is N-quinolin-8-yl-N'-sulfanylheptanediamide.
What is the SMILES notation for N-quinolin-8-yl-N'-sulfanylheptanediamide?
The canonical SMILES for N-quinolin-8-yl-N'-sulfanylheptanediamide is O=C(CCCCCC(=O)Nc1cccc2cccnc12)NS.
What is the InChIKey of N-quinolin-8-yl-N'-sulfanylheptanediamide?
The InChIKey is HWSBOLCZWNNRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c20-14(9-2-1-3-10-15(21)19-22)18-13-8-4-6-12-7-5-11-17-16(12)13/h4-8,11,22H,1-3,9-10H2,(H,18,20)(H,19,21).
What are the key properties of N-quinolin-8-yl-N'-sulfanylheptanediamide?
N-quinolin-8-yl-N'-sulfanylheptanediamide has a molecular weight of 317.41 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-quinolin-8-yl-N'-sulfanylheptanediamide is sourced from PubChem (CID 53317827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).