CID 164877387

C4H6ClN3OS3 — CID 164877387

IUPAC—
SMILESN/C(=N\O)c1ncc(Cl)s1.SS
InChIInChI=1S/C4H4ClN3OS.H2S2/c5-2-1-7-4(10-2)3(6)8-9;1-2/h1,9H,(H2,6,8);1-2H
InChIKeyPYTTYQJFJNYANJ-UHFFFAOYSA-N
MW243.77 g/mol
LogP1.65
Rot. Bonds1

About CID 164877387

CID 164877387 (PubChem CID 164877387) has the molecular formula C4H6ClN3OS3 and a molecular weight of 243.77 g/mol.

Molecular Properties

Compound NameCID 164877387
PubChem CID164877387
Molecular FormulaC4H6ClN3OS3
Molecular Weight243.77 g/mol
Exact Mass242.94
IUPAC Name—
SMILESN/C(=N\O)c1ncc(Cl)s1.SS
InChIInChI=1S/C4H4ClN3OS.H2S2/c5-2-1-7-4(10-2)3(6)8-9;1-2/h1,9H,(H2,6,8);1-2H
InChIKeyPYTTYQJFJNYANJ-UHFFFAOYSA-N
XLogP1.65
TPSA71.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.77
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 CID 164877387?
The IUPAC name of CID 164877387 (CID 164877387) is not available.
What is the SMILES notation for CID 164877387?
The canonical SMILES for CID 164877387 is N/C(=N\O)c1ncc(Cl)s1.SS.
What is the InChIKey of CID 164877387?
The InChIKey is PYTTYQJFJNYANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClN3OS.H2S2/c5-2-1-7-4(10-2)3(6)8-9;1-2/h1,9H,(H2,6,8);1-2H.
What are the key properties of CID 164877387?
CID 164877387 has a molecular weight of 243.77 g/mol, XLogP of 1.65, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164877387 is sourced from PubChem (CID 164877387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).