CID 170845301

C8H12N4NaS3 — CID 170845301

IUPAC—
SMILESCc1nsc(N2CCN(C(=S)S)CC2)n1.[Na]
InChIInChI=1S/C8H12N4S3.Na/c1-6-9-7(15-10-6)11-2-4-12(5-3-11)8(13)14;/h2-5H2,1H3,(H,13,14);
InChIKeyZBWPHRMRSFBCRQ-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.80
Rot. Bonds1

About CID 170845301

CID 170845301 (PubChem CID 170845301) has the molecular formula C8H12N4NaS3 and a molecular weight of 283.40 g/mol.

Molecular Properties

Compound NameCID 170845301
PubChem CID170845301
Molecular FormulaC8H12N4NaS3
Molecular Weight283.40 g/mol
Exact Mass283.01
IUPAC Name—
SMILESCc1nsc(N2CCN(C(=S)S)CC2)n1.[Na]
InChIInChI=1S/C8H12N4S3.Na/c1-6-9-7(15-10-6)11-2-4-12(5-3-11)8(13)14;/h2-5H2,1H3,(H,13,14);
InChIKeyZBWPHRMRSFBCRQ-UHFFFAOYSA-N
XLogP0.80
TPSA32.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 170845301?
The IUPAC name of CID 170845301 (CID 170845301) is not available.
What is the SMILES notation for CID 170845301?
The canonical SMILES for CID 170845301 is Cc1nsc(N2CCN(C(=S)S)CC2)n1.[Na].
What is the InChIKey of CID 170845301?
The InChIKey is ZBWPHRMRSFBCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4S3.Na/c1-6-9-7(15-10-6)11-2-4-12(5-3-11)8(13)14;/h2-5H2,1H3,(H,13,14);.
What are the key properties of CID 170845301?
CID 170845301 has a molecular weight of 283.40 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170845301 is sourced from PubChem (CID 170845301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).