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

C26H35N3S2 — CID 142625483

IUPAC1-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide
SMILESCC(C)CCc1c(C(N)=S)ccc2c1N(C(C)CN1CCCCC1)c1ccccc1S2
InChIInChI=1S/C26H35N3S2/c1-18(2)11-12-20-21(26(27)30)13-14-24-25(20)29(22-9-5-6-10-23(22)31-24)19(3)17-28-15-7-4-8-16-28/h5-6,9-10,13-14,18-19H,4,7-8,11-12,15-17H2,1-3H3,(H2,27,30)
InChIKeyBKZZVVRQMOFXAN-UHFFFAOYSA-N
MW453.72 g/mol
LogP6.39
Rot. Bonds7

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

1-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide (PubChem CID 142625483) has the molecular formula C26H35N3S2 and a molecular weight of 453.72 g/mol. Its IUPAC name is 1-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide.

Molecular Properties

Compound Name1-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide
PubChem CID142625483
Molecular FormulaC26H35N3S2
Molecular Weight453.72 g/mol
Exact Mass453.23
IUPAC Name1-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide
SMILESCC(C)CCc1c(C(N)=S)ccc2c1N(C(C)CN1CCCCC1)c1ccccc1S2
InChIInChI=1S/C26H35N3S2/c1-18(2)11-12-20-21(26(27)30)13-14-24-25(20)29(22-9-5-6-10-23(22)31-24)19(3)17-28-15-7-4-8-16-28/h5-6,9-10,13-14,18-19H,4,7-8,11-12,15-17H2,1-3H3,(H2,27,30)
InChIKeyBKZZVVRQMOFXAN-UHFFFAOYSA-N
XLogP6.39
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.72
LogP ≤ 56.39
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

1-propyl-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide
CID 57299021
N-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide
CID 14536616
10-[1-(azepan-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide
CID 14536542
N-(3-methylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride
CID 14536612
10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carbonitrile;hydrochloride
CID 19020543
10-[1-(2,5-dihydropyrrol-1-yl)propan-2-yl]phenothiazine-2-carbothioamide
CID 54050440
N-(2-methylpropyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide
CID 67927921
N-(3,3-dimethylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carbothioamide
CID 88511529
N-(2-methylpropyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide;hydrochloride
CID 19822667
ethyl 10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboximidate;hydrochloride
CID 19860968
ethyl 10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboximidate;dihydrochloride
CID 14502146
N-(3,3-dimethylbutyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide;hydrochloride
CID 14536628

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide?
The IUPAC name of 1-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide (CID 142625483) is 1-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide.
What is the SMILES notation for 1-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide?
The canonical SMILES for 1-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide is CC(C)CCc1c(C(N)=S)ccc2c1N(C(C)CN1CCCCC1)c1ccccc1S2.
What is the InChIKey of 1-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide?
The InChIKey is BKZZVVRQMOFXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3S2/c1-18(2)11-12-20-21(26(27)30)13-14-24-25(20)29(22-9-5-6-10-23(22)31-24)19(3)17-28-15-7-4-8-16-28/h5-6,9-10,13-14,18-19H,4,7-8,11-12,15-17H2,1-3H3,(H2,27,30).
What are the key properties of 1-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide?
1-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide has a molecular weight of 453.72 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide is sourced from PubChem (CID 142625483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).