10-(1-hydroxypropan-2-yl)phenothiazine-2-carbothioamide

C16H16N2OS2 — CID 15096230

IUPAC10-(1-hydroxypropan-2-yl)phenothiazine-2-carbothioamide
SMILESCC(CO)N1c2ccccc2Sc2ccc(C(N)=S)cc21
InChIInChI=1S/C16H16N2OS2/c1-10(9-19)18-12-4-2-3-5-14(12)21-15-7-6-11(16(17)20)8-13(15)18/h2-8,10,19H,9H2,1H3,(H2,17,20)
InChIKeyRGBWMZRLRQLILN-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.30
Rot. Bonds3

About 10-(1-hydroxypropan-2-yl)phenothiazine-2-carbothioamide

10-(1-hydroxypropan-2-yl)phenothiazine-2-carbothioamide (PubChem CID 15096230) has the molecular formula C16H16N2OS2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 10-(1-hydroxypropan-2-yl)phenothiazine-2-carbothioamide.

Molecular Properties

Compound Name10-(1-hydroxypropan-2-yl)phenothiazine-2-carbothioamide
PubChem CID15096230
Molecular FormulaC16H16N2OS2
Molecular Weight316.45 g/mol
Exact Mass316.07
IUPAC Name10-(1-hydroxypropan-2-yl)phenothiazine-2-carbothioamide
SMILESCC(CO)N1c2ccccc2Sc2ccc(C(N)=S)cc21
InChIInChI=1S/C16H16N2OS2/c1-10(9-19)18-12-4-2-3-5-14(12)21-15-7-6-11(16(17)20)8-13(15)18/h2-8,10,19H,9H2,1H3,(H2,17,20)
InChIKeyRGBWMZRLRQLILN-UHFFFAOYSA-N
XLogP3.30
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(1-hydroxypropan-2-yl)phenothiazine-2-carbothioamide?
The IUPAC name of 10-(1-hydroxypropan-2-yl)phenothiazine-2-carbothioamide (CID 15096230) is 10-(1-hydroxypropan-2-yl)phenothiazine-2-carbothioamide.
What is the SMILES notation for 10-(1-hydroxypropan-2-yl)phenothiazine-2-carbothioamide?
The canonical SMILES for 10-(1-hydroxypropan-2-yl)phenothiazine-2-carbothioamide is CC(CO)N1c2ccccc2Sc2ccc(C(N)=S)cc21.
What is the InChIKey of 10-(1-hydroxypropan-2-yl)phenothiazine-2-carbothioamide?
The InChIKey is RGBWMZRLRQLILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS2/c1-10(9-19)18-12-4-2-3-5-14(12)21-15-7-6-11(16(17)20)8-13(15)18/h2-8,10,19H,9H2,1H3,(H2,17,20).
What are the key properties of 10-(1-hydroxypropan-2-yl)phenothiazine-2-carbothioamide?
10-(1-hydroxypropan-2-yl)phenothiazine-2-carbothioamide has a molecular weight of 316.45 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1-hydroxypropan-2-yl)phenothiazine-2-carbothioamide is sourced from PubChem (CID 15096230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).