10-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride

C24H34ClN3S2 — CID 88511497

IUPAC10-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride
SMILESCCN(C)C[C@@H](C)N1c2ccccc2Sc2ccc(C(=S)NCCC(C)C)cc21.Cl
InChIInChI=1S/C24H33N3S2.ClH/c1-6-26(5)16-18(4)27-20-9-7-8-10-22(20)29-23-12-11-19(15-21(23)27)24(28)25-14-13-17(2)3;/h7-12,15,17-18H,6,13-14,16H2,1-5H3,(H,25,28);1H/t18-;/m1./s1
InChIKeyQTWFTANKJSPOFR-GMUIIQOCSA-N
MW464.14 g/mol
LogP6.36
Rot. Bonds8

About 10-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride

10-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride (PubChem CID 88511497) has the molecular formula C24H34ClN3S2 and a molecular weight of 464.14 g/mol. Its IUPAC name is 10-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride.

Molecular Properties

Compound Name10-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride
PubChem CID88511497
Molecular FormulaC24H34ClN3S2
Molecular Weight464.14 g/mol
Exact Mass463.19
IUPAC Name10-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride
SMILESCCN(C)C[C@@H](C)N1c2ccccc2Sc2ccc(C(=S)NCCC(C)C)cc21.Cl
InChIInChI=1S/C24H33N3S2.ClH/c1-6-26(5)16-18(4)27-20-9-7-8-10-22(20)29-23-12-11-19(15-21(23)27)24(28)25-14-13-17(2)3;/h7-12,15,17-18H,6,13-14,16H2,1-5H3,(H,25,28);1H/t18-;/m1./s1
InChIKeyQTWFTANKJSPOFR-GMUIIQOCSA-N
XLogP6.36
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.14
LogP ≤ 56.36
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-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride?
The IUPAC name of 10-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride (CID 88511497) is 10-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride.
What is the SMILES notation for 10-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride?
The canonical SMILES for 10-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride is CCN(C)C[C@@H](C)N1c2ccccc2Sc2ccc(C(=S)NCCC(C)C)cc21.Cl.
What is the InChIKey of 10-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride?
The InChIKey is QTWFTANKJSPOFR-GMUIIQOCSA-N. The full InChI is InChI=1S/C24H33N3S2.ClH/c1-6-26(5)16-18(4)27-20-9-7-8-10-22(20)29-23-12-11-19(15-21(23)27)24(28)25-14-13-17(2)3;/h7-12,15,17-18H,6,13-14,16H2,1-5H3,(H,25,28);1H/t18-;/m1./s1.
What are the key properties of 10-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride?
10-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride has a molecular weight of 464.14 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride is sourced from PubChem (CID 88511497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).