10-[1-(azepan-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide

C25H33N3S2 — CID 14536542

IUPAC10-[1-(azepan-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide
SMILESCCCNC(=S)c1ccc2c(c1)N(C(C)CN1CCCCCC1)c1ccccc1S2
InChIInChI=1S/C25H33N3S2/c1-3-14-26-25(29)20-12-13-24-22(17-20)28(21-10-6-7-11-23(21)30-24)19(2)18-27-15-8-4-5-9-16-27/h6-7,10-13,17,19H,3-5,8-9,14-16,18H2,1-2H3,(H,26,29)
InChIKeyAPWWHZQDCYOLKP-UHFFFAOYSA-N
MW439.69 g/mol
LogP6.23
Rot. Bonds6

About 10-[1-(azepan-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide

10-[1-(azepan-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide (PubChem CID 14536542) has the molecular formula C25H33N3S2 and a molecular weight of 439.69 g/mol. Its IUPAC name is 10-[1-(azepan-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide.

Molecular Properties

Compound Name10-[1-(azepan-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide
PubChem CID14536542
Molecular FormulaC25H33N3S2
Molecular Weight439.69 g/mol
Exact Mass439.21
IUPAC Name10-[1-(azepan-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide
SMILESCCCNC(=S)c1ccc2c(c1)N(C(C)CN1CCCCCC1)c1ccccc1S2
InChIInChI=1S/C25H33N3S2/c1-3-14-26-25(29)20-12-13-24-22(17-20)28(21-10-6-7-11-23(21)30-24)19(2)18-27-15-8-4-5-9-16-27/h6-7,10-13,17,19H,3-5,8-9,14-16,18H2,1-2H3,(H,26,29)
InChIKeyAPWWHZQDCYOLKP-UHFFFAOYSA-N
XLogP6.23
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.69
LogP ≤ 56.23
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

N-(3-methylbutyl)-10-(1-piperidin-1-ylpropan-2-yl)phenothiazine-2-carbothioamide
CID 14536616
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
10-[1-(2,5-dimethylpyrrolidin-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride
CID 15925276
N-ethyl-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide;hydrochloride
CID 19860965
10-[1-(dimethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide
CID 15925239
10-[1-(dimethylamino)propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride
CID 15925240
10-[1-[ethyl(propan-2-yl)amino]propan-2-yl]-N-propylphenothiazine-2-carbothioamide;hydrochloride
CID 15925264
N-(2-methylpropyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide
CID 67927921
N-[(2R)-2-methylbutyl]-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide
CID 67927885
N-(3-methylbutyl)-10-[(2R)-1-pyrrolidin-1-ylpropan-2-yl]phenothiazine-2-carboxamide;hydrochloride
CID 14536612
N-(2-methylpropyl)-10-(1-pyrrolidin-1-ylpropan-2-yl)phenothiazine-2-carboxamide;hydrochloride
CID 19822667

Frequently Asked Questions

What is the IUPAC name of 10-[1-(azepan-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide?
The IUPAC name of 10-[1-(azepan-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide (CID 14536542) is 10-[1-(azepan-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide.
What is the SMILES notation for 10-[1-(azepan-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide?
The canonical SMILES for 10-[1-(azepan-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide is CCCNC(=S)c1ccc2c(c1)N(C(C)CN1CCCCCC1)c1ccccc1S2.
What is the InChIKey of 10-[1-(azepan-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide?
The InChIKey is APWWHZQDCYOLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3S2/c1-3-14-26-25(29)20-12-13-24-22(17-20)28(21-10-6-7-11-23(21)30-24)19(2)18-27-15-8-4-5-9-16-27/h6-7,10-13,17,19H,3-5,8-9,14-16,18H2,1-2H3,(H,26,29).
What are the key properties of 10-[1-(azepan-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide?
10-[1-(azepan-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide has a molecular weight of 439.69 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[1-(azepan-1-yl)propan-2-yl]-N-propylphenothiazine-2-carbothioamide is sourced from PubChem (CID 14536542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).