N-(3,3-dimethylbutyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide;hydrochloride

C26H36ClN3S2 — CID 14536628

IUPACN-(3,3-dimethylbutyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide;hydrochloride
SMILESCC(CN1CCCC1)N1c2ccccc2Sc2ccc(C(=S)NCCC(C)(C)C)cc21.Cl
InChIInChI=1S/C26H35N3S2.ClH/c1-19(18-28-15-7-8-16-28)29-21-9-5-6-10-23(21)31-24-12-11-20(17-22(24)29)25(30)27-14-13-26(2,3)4;/h5-6,9-12,17,19H,7-8,13-16,18H2,1-4H3,(H,27,30);1H
InChIKeyOMHFGJAQSAJTOQ-UHFFFAOYSA-N
MW490.18 g/mol
LogP6.90
Rot. Bonds6

About N-(3,3-dimethylbutyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide;hydrochloride

N-(3,3-dimethylbutyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide;hydrochloride (PubChem CID 14536628) has the molecular formula C26H36ClN3S2 and a molecular weight of 490.18 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide;hydrochloride.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide;hydrochloride
PubChem CID14536628
Molecular FormulaC26H36ClN3S2
Molecular Weight490.18 g/mol
Exact Mass489.20
IUPAC NameN-(3,3-dimethylbutyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide;hydrochloride
SMILESCC(CN1CCCC1)N1c2ccccc2Sc2ccc(C(=S)NCCC(C)(C)C)cc21.Cl
InChIInChI=1S/C26H35N3S2.ClH/c1-19(18-28-15-7-8-16-28)29-21-9-5-6-10-23(21)31-24-12-11-20(17-22(24)29)25(30)27-14-13-26(2,3)4;/h5-6,9-12,17,19H,7-8,13-16,18H2,1-4H3,(H,27,30);1H
InChIKeyOMHFGJAQSAJTOQ-UHFFFAOYSA-N
XLogP6.90
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.18
LogP ≤ 56.90
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 N-(3,3-dimethylbutyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide;hydrochloride?
The IUPAC name of N-(3,3-dimethylbutyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide;hydrochloride (CID 14536628) is N-(3,3-dimethylbutyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide;hydrochloride.
What is the SMILES notation for N-(3,3-dimethylbutyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide;hydrochloride?
The canonical SMILES for N-(3,3-dimethylbutyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide;hydrochloride is CC(CN1CCCC1)N1c2ccccc2Sc2ccc(C(=S)NCCC(C)(C)C)cc21.Cl.
What is the InChIKey of N-(3,3-dimethylbutyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide;hydrochloride?
The InChIKey is OMHFGJAQSAJTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3S2.ClH/c1-19(18-28-15-7-8-16-28)29-21-9-5-6-10-23(21)31-24-12-11-20(17-22(24)29)25(30)27-14-13-26(2,3)4;/h5-6,9-12,17,19H,7-8,13-16,18H2,1-4H3,(H,27,30);1H.
What are the key properties of N-(3,3-dimethylbutyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide;hydrochloride?
N-(3,3-dimethylbutyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide;hydrochloride has a molecular weight of 490.18 g/mol, XLogP of 6.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide;hydrochloride is sourced from PubChem (CID 14536628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).