CID 163960954

C7H9N2OS2- — CID 163960954

IUPAC—
SMILESC=[S-](=C)NC(=O)Cc1cscn1
InChIInChI=1S/C7H9N2OS2/c1-12(2)9-7(10)3-6-4-11-5-8-6/h4-5H,1-3H2,(H,9,10)/q-1
InChIKeySDAQPAADSWGXEX-UHFFFAOYSA-N
MW201.30 g/mol
LogP0.20
Rot. Bonds3

About CID 163960954

CID 163960954 (PubChem CID 163960954) has the molecular formula C7H9N2OS2- and a molecular weight of 201.30 g/mol.

Molecular Properties

Compound NameCID 163960954
PubChem CID163960954
Molecular FormulaC7H9N2OS2-
Molecular Weight201.30 g/mol
Exact Mass201.02
IUPAC Name—
SMILESC=[S-](=C)NC(=O)Cc1cscn1
InChIInChI=1S/C7H9N2OS2/c1-12(2)9-7(10)3-6-4-11-5-8-6/h4-5H,1-3H2,(H,9,10)/q-1
InChIKeySDAQPAADSWGXEX-UHFFFAOYSA-N
XLogP0.20
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.30
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-thiazol-4-yl)acetohydrazide
CID 53297918
N-ethyl-2-(1,3-thiazol-4-yl)acetamide
CID 110462780
N-(4-tert-butylphenyl)-2-(1,3-thiazol-4-yl)acetamide
CID 110462979
2-(1,3-thiazol-4-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 54326383
N-[2-(4-aminophenyl)ethyl]-2-(1,3-thiazol-4-yl)acetamide
CID 110483325
N-(2,5-dimethylpyrazol-3-yl)-2-(1,3-thiazol-4-yl)acetamide
CID 110472608
2-methyl-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 62185365
N-(1,3-thiazol-4-ylmethyl)prop-2-enamide
CID 63831538
N-(2-ethyl-6-methylphenyl)-2-(1,3-thiazol-4-yl)acetamide
CID 110857953
N-[(1-methylpyrrol-2-yl)methyl]-2-(1,3-thiazol-4-yl)acetamide
CID 110472606
N-(2-tert-butylphenyl)-2-(1,3-thiazol-4-yl)acetamide
CID 110462978
2-(1,3-thiazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 155969654

Frequently Asked Questions

What is the IUPAC name of CID 163960954?
The IUPAC name of CID 163960954 (CID 163960954) is not available.
What is the SMILES notation for CID 163960954?
The canonical SMILES for CID 163960954 is C=[S-](=C)NC(=O)Cc1cscn1.
What is the InChIKey of CID 163960954?
The InChIKey is SDAQPAADSWGXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N2OS2/c1-12(2)9-7(10)3-6-4-11-5-8-6/h4-5H,1-3H2,(H,9,10)/q-1.
What are the key properties of CID 163960954?
CID 163960954 has a molecular weight of 201.30 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163960954 is sourced from PubChem (CID 163960954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).