CID 172749453

C7H12N4NaOS — CID 172749453

IUPAC—
SMILESCOc1nsc(N2CCNCC2)n1.[Na]
InChIInChI=1S/C7H12N4OS.Na/c1-12-6-9-7(13-10-6)11-4-2-8-3-5-11;/h8H,2-5H2,1H3;
InChIKeyKEBWAUXOJQAGHV-UHFFFAOYSA-N
MW223.26 g/mol
LogP-0.42
Rot. Bonds2

About CID 172749453

CID 172749453 (PubChem CID 172749453) has the molecular formula C7H12N4NaOS and a molecular weight of 223.26 g/mol.

Molecular Properties

Compound NameCID 172749453
PubChem CID172749453
Molecular FormulaC7H12N4NaOS
Molecular Weight223.26 g/mol
Exact Mass223.06
IUPAC Name—
SMILESCOc1nsc(N2CCNCC2)n1.[Na]
InChIInChI=1S/C7H12N4OS.Na/c1-12-6-9-7(13-10-6)11-4-2-8-3-5-11;/h8H,2-5H2,1H3;
InChIKeyKEBWAUXOJQAGHV-UHFFFAOYSA-N
XLogP-0.42
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze CID 172749453 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

3-ethyl-5-piperazin-1-yl-1,2,4-thiadiazole
CID 53403990
2-methyl-5-piperazin-1-yl-1,3,4-thiadiazole;hydrochloride
CID 169312225
5-chloro-3-[(2-methoxyphenyl)methyl]-1,2,4-thiadiazole;3-[(2-methoxyphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole;piperazine
CID 161081833
5-bromo-3-methoxy-1,2,4-thiadiazole
CID 83879207
4-(3-methylsulfanyloxy-1,2,4-thiadiazol-5-yl)thiomorpholine
CID 58792104
5-piperazin-1-yl-3-pyridin-2-yl-1,2,4-thiadiazole
CID 68778093
ethane;4-methyl-2-piperazin-1-yl-1,3-thiazole
CID 143994298
2-methoxy-4-piperazin-1-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 117101794
1-(5-methoxy-2-phenyl-1,2,4-triazol-3-yl)piperazine
CID 59511192
5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-thiadiazole;3-[(2-methylphenyl)methyl]-5-piperazin-1-yl-1,2,4-thiadiazole;piperazine
CID 158059998
3-(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)benzonitrile
CID 71187188
4,5-dimethyl-3-piperazin-1-yl-1,2-thiazole
CID 96759338

Frequently Asked Questions

What is the IUPAC name of CID 172749453?
The IUPAC name of CID 172749453 (CID 172749453) is not available.
What is the SMILES notation for CID 172749453?
The canonical SMILES for CID 172749453 is COc1nsc(N2CCNCC2)n1.[Na].
What is the InChIKey of CID 172749453?
The InChIKey is KEBWAUXOJQAGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS.Na/c1-12-6-9-7(13-10-6)11-4-2-8-3-5-11;/h8H,2-5H2,1H3;.
What are the key properties of CID 172749453?
CID 172749453 has a molecular weight of 223.26 g/mol, XLogP of -0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172749453 is sourced from PubChem (CID 172749453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).