3,7-bis(dimethylamino)phenothiazin-1-one

C16H17N3OS — CID 101450348

IUPAC3,7-bis(dimethylamino)phenothiazin-1-one
SMILESCN(C)c1cc2sc3cc(N(C)C)ccc3nc-2c(=O)c1
InChIInChI=1S/C16H17N3OS/c1-18(2)10-5-6-12-14(8-10)21-15-9-11(19(3)4)7-13(20)16(15)17-12/h5-9H,1-4H3
InChIKeyPKTHYKRQUQXJIF-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.89
Rot. Bonds2

About 3,7-bis(dimethylamino)phenothiazin-1-one

3,7-bis(dimethylamino)phenothiazin-1-one (PubChem CID 101450348) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 3,7-bis(dimethylamino)phenothiazin-1-one.

Molecular Properties

Compound Name3,7-bis(dimethylamino)phenothiazin-1-one
PubChem CID101450348
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name3,7-bis(dimethylamino)phenothiazin-1-one
SMILESCN(C)c1cc2sc3cc(N(C)C)ccc3nc-2c(=O)c1
InChIInChI=1S/C16H17N3OS/c1-18(2)10-5-6-12-14(8-10)21-15-9-11(19(3)4)7-13(20)16(15)17-12/h5-9H,1-4H3
InChIKeyPKTHYKRQUQXJIF-UHFFFAOYSA-N
XLogP2.89
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6-N,6-N-dimethyl-1,3-benzothiazole-2,6-diamine
CID 17244961
2-(dimethylamino)-1-fluorophenothiazin-3-one
CID 123742756
4-[[6-(dimethylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanoic acid
CID 13491155
1-[(4S)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
CID 59805154
4-(dimethylamino)-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)pyridine-2-carboxamide
CID 86804697
1,9-dichloro-7-(dimethylamino)phenothiazin-3-one
CID 66548312
2-bromo-N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pentanamide
CID 17244746
[7-[di((113C)methyl)amino]-1,9-dimethylphenothiazin-3-ylidene]-di((113C)methyl)azanium;[7-[di((113C)methyl)amino]phenothiazin-3-ylidene]-di((113C)methyl)azanium;methane;2-tritio(213C)prop-1-ene;dichloride
CID 159118254
1-[3,7-bis(dimethylamino)phenothiazin-10-yl]ethanone;[7-(dimethylamino)phenothiazin-3-ylidene]-dimethylazanium;chloride
CID 159676609
9-aminobenzo[a]phenothiazin-5-one
CID 58773564
carbanide;[7-(dimethylamino)-1,9-diethylphenothiazin-3-ylidene]-dimethylazanium;bis(2-ethyl-4-N,4-N-dimethylbenzene-1,4-diamine)
CID 158385240
[7-(dimethylamino)-4-iodophenothiazin-3-ylidene]-dimethylazanium iodide
CID 71413334

Frequently Asked Questions

What is the IUPAC name of 3,7-bis(dimethylamino)phenothiazin-1-one?
The IUPAC name of 3,7-bis(dimethylamino)phenothiazin-1-one (CID 101450348) is 3,7-bis(dimethylamino)phenothiazin-1-one.
What is the SMILES notation for 3,7-bis(dimethylamino)phenothiazin-1-one?
The canonical SMILES for 3,7-bis(dimethylamino)phenothiazin-1-one is CN(C)c1cc2sc3cc(N(C)C)ccc3nc-2c(=O)c1.
What is the InChIKey of 3,7-bis(dimethylamino)phenothiazin-1-one?
The InChIKey is PKTHYKRQUQXJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-18(2)10-5-6-12-14(8-10)21-15-9-11(19(3)4)7-13(20)16(15)17-12/h5-9H,1-4H3.
What are the key properties of 3,7-bis(dimethylamino)phenothiazin-1-one?
3,7-bis(dimethylamino)phenothiazin-1-one has a molecular weight of 299.40 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-bis(dimethylamino)phenothiazin-1-one is sourced from PubChem (CID 101450348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).