N-(3,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carbothioamide

C26H35N3S2 — CID 88511529

IUPACN-(3,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carbothioamide
SMILESC[C@H](CN1CCCC1)N1c2ccccc2Sc2ccc(C(=S)NCCC(C)(C)C)cc21
InChIInChI=1S/C26H35N3S2/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)/t19-/m1/s1
InChIKeyLLYLLIKZQHNZPF-LJQANCHMSA-N
MW453.72 g/mol
LogP6.47
Rot. Bonds6

About N-(3,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carbothioamide

N-(3,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carbothioamide (PubChem CID 88511529) has the molecular formula C26H35N3S2 and a molecular weight of 453.72 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carbothioamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carbothioamide
PubChem CID88511529
Molecular FormulaC26H35N3S2
Molecular Weight453.72 g/mol
Exact Mass453.23
IUPAC NameN-(3,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carbothioamide
SMILESC[C@H](CN1CCCC1)N1c2ccccc2Sc2ccc(C(=S)NCCC(C)(C)C)cc21
InChIInChI=1S/C26H35N3S2/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)/t19-/m1/s1
InChIKeyLLYLLIKZQHNZPF-LJQANCHMSA-N
XLogP6.47
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.72
LogP ≤ 56.47
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-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carbothioamide?
The IUPAC name of N-(3,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carbothioamide (CID 88511529) is N-(3,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carbothioamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carbothioamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carbothioamide is C[C@H](CN1CCCC1)N1c2ccccc2Sc2ccc(C(=S)NCCC(C)(C)C)cc21.
What is the InChIKey of N-(3,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carbothioamide?
The InChIKey is LLYLLIKZQHNZPF-LJQANCHMSA-N. The full InChI is InChI=1S/C26H35N3S2/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)/t19-/m1/s1.
What are the key properties of N-(3,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carbothioamide?
N-(3,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carbothioamide has a molecular weight of 453.72 g/mol, XLogP of 6.47, 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-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carbothioamide is sourced from PubChem (CID 88511529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).