10-[1-(dimethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride

C21H28ClN3S2 — CID 15925240

IUPAC10-[1-(dimethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride
SMILESCCCNC(=S)c1ccc2c(c1)N(C(C)CN(C)C)c1ccccc1S2.Cl
InChIInChI=1S/C21H27N3S2.ClH/c1-5-12-22-21(25)16-10-11-20-18(13-16)24(15(2)14-23(3)4)17-8-6-7-9-19(17)26-20;/h6-11,13,15H,5,12,14H2,1-4H3,(H,22,25);1H
InChIKeyJWTAZFFELFVENT-UHFFFAOYSA-N
MW422.06 g/mol
LogP5.34
Rot. Bonds6

About 10-[1-(dimethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride

10-[1-(dimethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride (PubChem CID 15925240) has the molecular formula C21H28ClN3S2 and a molecular weight of 422.06 g/mol. Its IUPAC name is 10-[1-(dimethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride.

Molecular Properties

Compound Name10-[1-(dimethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride
PubChem CID15925240
Molecular FormulaC21H28ClN3S2
Molecular Weight422.06 g/mol
Exact Mass421.14
IUPAC Name10-[1-(dimethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride
SMILESCCCNC(=S)c1ccc2c(c1)N(C(C)CN(C)C)c1ccccc1S2.Cl
InChIInChI=1S/C21H27N3S2.ClH/c1-5-12-22-21(25)16-10-11-20-18(13-16)24(15(2)14-23(3)4)17-8-6-7-9-19(17)26-20;/h6-11,13,15H,5,12,14H2,1-4H3,(H,22,25);1H
InChIKeyJWTAZFFELFVENT-UHFFFAOYSA-N
XLogP5.34
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.06
LogP ≤ 55.34
H-Bond Donors ≤ 51
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-(dimethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride?
The IUPAC name of 10-[1-(dimethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride (CID 15925240) is 10-[1-(dimethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride.
What is the SMILES notation for 10-[1-(dimethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride?
The canonical SMILES for 10-[1-(dimethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride is CCCNC(=S)c1ccc2c(c1)N(C(C)CN(C)C)c1ccccc1S2.Cl.
What is the InChIKey of 10-[1-(dimethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride?
The InChIKey is JWTAZFFELFVENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3S2.ClH/c1-5-12-22-21(25)16-10-11-20-18(13-16)24(15(2)14-23(3)4)17-8-6-7-9-19(17)26-20;/h6-11,13,15H,5,12,14H2,1-4H3,(H,22,25);1H.
What are the key properties of 10-[1-(dimethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride?
10-[1-(dimethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride has a molecular weight of 422.06 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[1-(dimethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride is sourced from PubChem (CID 15925240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).