10-[1-(2,5-dimethylpyrrolidin-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride

C25H34ClN3S2 — CID 15925276

IUPAC10-[1-(2,5-dimethylpyrrolidin-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride
SMILESCCCNC(=S)c1ccc2c(c1)N(C(C)CN1C(C)CCC1C)c1ccccc1S2.Cl
InChIInChI=1S/C25H33N3S2.ClH/c1-5-14-26-25(29)20-12-13-24-22(15-20)28(21-8-6-7-9-23(21)30-24)19(4)16-27-17(2)10-11-18(27)3;/h6-9,12-13,15,17-19H,5,10-11,14,16H2,1-4H3,(H,26,29);1H
InChIKeyNTRIELLJYRWUHE-UHFFFAOYSA-N
MW476.16 g/mol
LogP6.65
Rot. Bonds6

About 10-[1-(2,5-dimethylpyrrolidin-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride

10-[1-(2,5-dimethylpyrrolidin-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride (PubChem CID 15925276) has the molecular formula C25H34ClN3S2 and a molecular weight of 476.16 g/mol. Its IUPAC name is 10-[1-(2,5-dimethylpyrrolidin-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride.

Molecular Properties

Compound Name10-[1-(2,5-dimethylpyrrolidin-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride
PubChem CID15925276
Molecular FormulaC25H34ClN3S2
Molecular Weight476.16 g/mol
Exact Mass475.19
IUPAC Name10-[1-(2,5-dimethylpyrrolidin-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride
SMILESCCCNC(=S)c1ccc2c(c1)N(C(C)CN1C(C)CCC1C)c1ccccc1S2.Cl
InChIInChI=1S/C25H33N3S2.ClH/c1-5-14-26-25(29)20-12-13-24-22(15-20)28(21-8-6-7-9-23(21)30-24)19(4)16-27-17(2)10-11-18(27)3;/h6-9,12-13,15,17-19H,5,10-11,14,16H2,1-4H3,(H,26,29);1H
InChIKeyNTRIELLJYRWUHE-UHFFFAOYSA-N
XLogP6.65
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.16
LogP ≤ 56.65
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-(2,5-dimethylpyrrolidin-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride?
The IUPAC name of 10-[1-(2,5-dimethylpyrrolidin-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride (CID 15925276) is 10-[1-(2,5-dimethylpyrrolidin-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride.
What is the SMILES notation for 10-[1-(2,5-dimethylpyrrolidin-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride?
The canonical SMILES for 10-[1-(2,5-dimethylpyrrolidin-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride is CCCNC(=S)c1ccc2c(c1)N(C(C)CN1C(C)CCC1C)c1ccccc1S2.Cl.
What is the InChIKey of 10-[1-(2,5-dimethylpyrrolidin-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride?
The InChIKey is NTRIELLJYRWUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3S2.ClH/c1-5-14-26-25(29)20-12-13-24-22(15-20)28(21-8-6-7-9-23(21)30-24)19(4)16-27-17(2)10-11-18(27)3;/h6-9,12-13,15,17-19H,5,10-11,14,16H2,1-4H3,(H,26,29);1H.
What are the key properties of 10-[1-(2,5-dimethylpyrrolidin-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride?
10-[1-(2,5-dimethylpyrrolidin-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride has a molecular weight of 476.16 g/mol, XLogP of 6.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[1-(2,5-dimethylpyrrolidin-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride is sourced from PubChem (CID 15925276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).