CID 172778085

C7H7NNaS2 — CID 172778085

IUPAC—
SMILESS=S1CNc2ccccc21.[Na]
InChIInChI=1S/C7H7NS2.Na/c9-10-5-8-6-3-1-2-4-7(6)10;/h1-4,8H,5H2;
InChIKeyNWLKBCLDTGJGAY-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.13
Rot. Bonds

About CID 172778085

CID 172778085 (PubChem CID 172778085) has the molecular formula C7H7NNaS2 and a molecular weight of 192.26 g/mol.

Molecular Properties

Compound NameCID 172778085
PubChem CID172778085
Molecular FormulaC7H7NNaS2
Molecular Weight192.26 g/mol
Exact Mass191.99
IUPAC Name—
SMILESS=S1CNc2ccccc21.[Na]
InChIInChI=1S/C7H7NS2.Na/c9-10-5-8-6-3-1-2-4-7(6)10;/h1-4,8H,5H2;
InChIKeyNWLKBCLDTGJGAY-UHFFFAOYSA-N
XLogP1.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-imino-2,3-dihydro-1,3-benzothiazole
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2-(2,3-dihydro-1,3-benzothiazol-1-ylidene)propanedinitrile
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2-methyl-3,4-dihydro-2H-1λ4,4-benzothiazine 1-oxide
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molecular hydrogen;1,2,3,4-tetrahydroquinoxaline
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1,2,3,4,5,6-hexahydro-1,6-benzodiazocine
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3,3-dimethyl-1,2,4,5-tetrahydro-1,5-benzodiazepine
CID 80503717
10-sulfanylidenethioxanthen-9-one
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spiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclopropane]
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3-phenyl-1,2,4,5-tetrahydro-1,5,3λ5-benzodiazaphosphepine 3-oxide
CID 3663884

Frequently Asked Questions

What is the IUPAC name of CID 172778085?
The IUPAC name of CID 172778085 (CID 172778085) is not available.
What is the SMILES notation for CID 172778085?
The canonical SMILES for CID 172778085 is S=S1CNc2ccccc21.[Na].
What is the InChIKey of CID 172778085?
The InChIKey is NWLKBCLDTGJGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NS2.Na/c9-10-5-8-6-3-1-2-4-7(6)10;/h1-4,8H,5H2;.
What are the key properties of CID 172778085?
CID 172778085 has a molecular weight of 192.26 g/mol, XLogP of 1.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172778085 is sourced from PubChem (CID 172778085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).