CID 174477252

C13H16N2OS2 — CID 174477252

IUPAC—
SMILESN=S=O.c1ccc2sc(C3CCCCC3)nc2c1
InChIInChI=1S/C13H15NS.HNOS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-3-2/h4-5,8-10H,1-3,6-7H2;1H
InChIKeyDDJJHJYXZLWNMD-UHFFFAOYSA-N
MW280.42 g/mol
LogP4.31
Rot. Bonds1

About CID 174477252

CID 174477252 (PubChem CID 174477252) has the molecular formula C13H16N2OS2 and a molecular weight of 280.42 g/mol.

Molecular Properties

Compound NameCID 174477252
PubChem CID174477252
Molecular FormulaC13H16N2OS2
Molecular Weight280.42 g/mol
Exact Mass280.07
IUPAC Name—
SMILESN=S=O.c1ccc2sc(C3CCCCC3)nc2c1
InChIInChI=1S/C13H15NS.HNOS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-3-2/h4-5,8-10H,1-3,6-7H2;1H
InChIKeyDDJJHJYXZLWNMD-UHFFFAOYSA-N
XLogP4.31
TPSA53.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

carbanide;cyclopentane;bis(2-cyclopentyl-1,3-benzothiazole);iron;iron(2+);methanone;rhenium
CID 162273563
4-(1,3-benzothiazol-2-yl)cyclohexan-1-one
CID 116999899
2-[(3S)-piperidin-3-yl]-1,3-benzothiazole
CID 2121164
3-(1,3-benzothiazol-2-yl)cyclopentan-1-one
CID 164678956
3-(1,3-benzothiazol-2-yl)cyclobutan-1-amine
CID 116999894
(2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 39713582
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
methyl 4-(1,3-benzothiazol-2-yl)cyclohexane-1-carboxylate
CID 102537570
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one
CID 9235881
2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1436870
2-cyclohexylsulfinyl-1,3-benzothiazole
CID 20524678
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461

Frequently Asked Questions

What is the IUPAC name of CID 174477252?
The IUPAC name of CID 174477252 (CID 174477252) is not available.
What is the SMILES notation for CID 174477252?
The canonical SMILES for CID 174477252 is N=S=O.c1ccc2sc(C3CCCCC3)nc2c1.
What is the InChIKey of CID 174477252?
The InChIKey is DDJJHJYXZLWNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NS.HNOS/c1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-3-2/h4-5,8-10H,1-3,6-7H2;1H.
What are the key properties of CID 174477252?
CID 174477252 has a molecular weight of 280.42 g/mol, XLogP of 4.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174477252 is sourced from PubChem (CID 174477252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).