CID 173133626

C10H8Cl2N4Na2O5S3 — CID 173133626

IUPAC—
SMILESNc1c(N)n(-c2cc(Cl)cc(Cl)c2)c(=S)[nH]c1=O.O=S([O-])S(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C10H8Cl2N4OS.2Na.H2O4S2/c11-4-1-5(12)3-6(2-4)16-8(14)7(13)9(17)15-10(16)18;;;1-5(2)6(3)4/h1-3H,13-14H2,(H,15,17,18);;;(H,1,2)(H,3,4)/q;2*+1;/p-2
InChIKeyCNAPQRPROSGYSU-UHFFFAOYSA-L
MW477.28 g/mol
LogP-4.97
Rot. Bonds2

About CID 173133626

CID 173133626 (PubChem CID 173133626) has the molecular formula C10H8Cl2N4Na2O5S3 and a molecular weight of 477.28 g/mol.

Molecular Properties

Compound NameCID 173133626
PubChem CID173133626
Molecular FormulaC10H8Cl2N4Na2O5S3
Molecular Weight477.28 g/mol
Exact Mass475.88
IUPAC Name—
SMILESNc1c(N)n(-c2cc(Cl)cc(Cl)c2)c(=S)[nH]c1=O.O=S([O-])S(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C10H8Cl2N4OS.2Na.H2O4S2/c11-4-1-5(12)3-6(2-4)16-8(14)7(13)9(17)15-10(16)18;;;1-5(2)6(3)4/h1-3H,13-14H2,(H,15,17,18);;;(H,1,2)(H,3,4)/q;2*+1;/p-2
InChIKeyCNAPQRPROSGYSU-UHFFFAOYSA-L
XLogP-4.97
TPSA170.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.28
LogP ≤ 5-4.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze CID 173133626 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-1-(4-chlorophenyl)-5-nitroso-2-sulfanylidenepyrimidin-4-one;5,6-diamino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one
CID 87675293
3-(5,6-diamino-4-oxo-2-sulfanylidenepyrimidin-1-yl)benzonitrile
CID 86636059
6-amino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one
CID 821249
4-(3,5-dichlorophenyl)-1,2,4-triazolidine-3,5-dione
CID 18755009
6-amino-1-(3-chlorophenyl)-2-sulfanylidenepyrimidin-4-one
CID 7060706
3-(3,5-dichlorophenyl)-6-iodo-1H-benzimidazole-2-thione
CID 66065495
5,6-diamino-1-(2-methylpropyl)-2-sulfanylidenepyrimidin-4-one
CID 86601050
sodium 3,5-dichlorobenzenesulfinate
CID 23675480
6-amino-1-(3-chloro-4-fluorophenyl)-2-sulfanylidenepyrimidin-4-one
CID 7060705
sodium 5-carboxy-3-(3,5-dichlorophenyl)-2,6-dioxopyrimidine-4-carboxylate
CID 70541006
4-(3-chloro-5-fluorophenyl)-5-sulfanylidene-1,2,4-triazolidin-3-one
CID 107370701
5-amino-2-(3,5-dichlorophenyl)-4H-1,2,4-triazol-3-one
CID 141050539

Frequently Asked Questions

What is the IUPAC name of CID 173133626?
The IUPAC name of CID 173133626 (CID 173133626) is not available.
What is the SMILES notation for CID 173133626?
The canonical SMILES for CID 173133626 is Nc1c(N)n(-c2cc(Cl)cc(Cl)c2)c(=S)[nH]c1=O.O=S([O-])S(=O)[O-].[Na+].[Na+].
What is the InChIKey of CID 173133626?
The InChIKey is CNAPQRPROSGYSU-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H8Cl2N4OS.2Na.H2O4S2/c11-4-1-5(12)3-6(2-4)16-8(14)7(13)9(17)15-10(16)18;;;1-5(2)6(3)4/h1-3H,13-14H2,(H,15,17,18);;;(H,1,2)(H,3,4)/q;2*+1;/p-2.
What are the key properties of CID 173133626?
CID 173133626 has a molecular weight of 477.28 g/mol, XLogP of -4.97, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173133626 is sourced from PubChem (CID 173133626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).