CID 173014800

C17H34N2NaS2 — CID 173014800

IUPAC—
SMILESNCCC1CCCCC1.S=C(S)NCCC1CCCCC1.[Na]
InChIInChI=1S/C9H17NS2.C8H17N.Na/c11-9(12)10-7-6-8-4-2-1-3-5-8;9-7-6-8-4-2-1-3-5-8;/h8H,1-7H2,(H2,10,11,12);8H,1-7,9H2;
InChIKeyYULWJCYGPLZJHP-UHFFFAOYSA-N
MW353.60 g/mol
LogP4.30
Rot. Bonds5

About CID 173014800

CID 173014800 (PubChem CID 173014800) has the molecular formula C17H34N2NaS2 and a molecular weight of 353.60 g/mol.

Molecular Properties

Compound NameCID 173014800
PubChem CID173014800
Molecular FormulaC17H34N2NaS2
Molecular Weight353.60 g/mol
Exact Mass353.21
IUPAC Name—
SMILESNCCC1CCCCC1.S=C(S)NCCC1CCCCC1.[Na]
InChIInChI=1S/C9H17NS2.C8H17N.Na/c11-9(12)10-7-6-8-4-2-1-3-5-8;9-7-6-8-4-2-1-3-5-8;/h8H,1-7H2,(H2,10,11,12);8H,1-7,9H2;
InChIKeyYULWJCYGPLZJHP-UHFFFAOYSA-N
XLogP4.30
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.60
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 173014800?
The IUPAC name of CID 173014800 (CID 173014800) is not available.
What is the SMILES notation for CID 173014800?
The canonical SMILES for CID 173014800 is NCCC1CCCCC1.S=C(S)NCCC1CCCCC1.[Na].
What is the InChIKey of CID 173014800?
The InChIKey is YULWJCYGPLZJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS2.C8H17N.Na/c11-9(12)10-7-6-8-4-2-1-3-5-8;9-7-6-8-4-2-1-3-5-8;/h8H,1-7H2,(H2,10,11,12);8H,1-7,9H2;.
What are the key properties of CID 173014800?
CID 173014800 has a molecular weight of 353.60 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173014800 is sourced from PubChem (CID 173014800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).