N-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide

C26H35N3S2 — CID 14536616

IUPACN-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide
SMILESCC(C)CCNC(=S)c1ccc2c(c1)N(C(C)CN1CCCCC1)c1ccccc1S2
InChIInChI=1S/C26H35N3S2/c1-19(2)13-14-27-26(30)21-11-12-25-23(17-21)29(22-9-5-6-10-24(22)31-25)20(3)18-28-15-7-4-8-16-28/h5-6,9-12,17,19-20H,4,7-8,13-16,18H2,1-3H3,(H,27,30)
InChIKeyIBJLTXHKQTUCKV-UHFFFAOYSA-N
MW453.72 g/mol
LogP6.47
Rot. Bonds7

About N-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide

N-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide (PubChem CID 14536616) has the molecular formula C26H35N3S2 and a molecular weight of 453.72 g/mol. Its IUPAC name is N-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide
PubChem CID14536616
Molecular FormulaC26H35N3S2
Molecular Weight453.72 g/mol
Exact Mass453.23
IUPAC NameN-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide
SMILESCC(C)CCNC(=S)c1ccc2c(c1)N(C(C)CN1CCCCC1)c1ccccc1S2
InChIInChI=1S/C26H35N3S2/c1-19(2)13-14-27-26(30)21-11-12-25-23(17-21)29(22-9-5-6-10-24(22)31-25)20(3)18-28-15-7-4-8-16-28/h5-6,9-12,17,19-20H,4,7-8,13-16,18H2,1-3H3,(H,27,30)
InChIKeyIBJLTXHKQTUCKV-UHFFFAOYSA-N
XLogP6.47
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
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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Related Compounds

10-[1-(azepan-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide
CID 14536542
N-(3,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carbothioamide
CID 88511529
N-(3,3-dimethylbutyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide;hydrochloride
CID 14536628
N-(3-methylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride
CID 14536612
10-[1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride
CID 86744528
N-(3-methylbutyl)-10-(4-methyl-5-pyrrolidin-1-ylpentan-2-yl)phenothiazine-2-carboxamide
CID 67827211
10-[(2R)-1-[ethyl(methyl)amino]propan-2-yl]-N-(3-methylbutyl)phenothiazine-2-carbothioamide;hydrochloride
CID 88511497
N-(2-methylpropyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide
CID 67927921
N-ethyl-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide;hydrochloride
CID 19860965
N-(2-methylpropyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide;hydrochloride
CID 19822667
N-(2,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide
CID 67927926
N-[(2R)-2-methylbutyl]-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide
CID 67927885

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide?
The IUPAC name of N-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide (CID 14536616) is N-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide.
What is the SMILES notation for N-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide?
The canonical SMILES for N-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide is CC(C)CCNC(=S)c1ccc2c(c1)N(C(C)CN1CCCCC1)c1ccccc1S2.
What is the InChIKey of N-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide?
The InChIKey is IBJLTXHKQTUCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3S2/c1-19(2)13-14-27-26(30)21-11-12-25-23(17-21)29(22-9-5-6-10-24(22)31-25)20(3)18-28-15-7-4-8-16-28/h5-6,9-12,17,19-20H,4,7-8,13-16,18H2,1-3H3,(H,27,30).
What are the key properties of N-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide?
N-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide has a molecular weight of 453.72 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide is sourced from PubChem (CID 14536616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).