N-(2-butylsulfanylethyl)-2-chlorophenothiazine-10-carboxamide

C19H21ClN2OS2 — CID 3040858

IUPACN-(2-butylsulfanylethyl)-2-chlorophenothiazine-10-carboxamide
SMILESCCCCSCCNC(=O)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C19H21ClN2OS2/c1-2-3-11-24-12-10-21-19(23)22-15-6-4-5-7-17(15)25-18-9-8-14(20)13-16(18)22/h4-9,13H,2-3,10-12H2,1H3,(H,21,23)
InChIKeyJFHSXZZGQVJROO-UHFFFAOYSA-N
MW392.98 g/mol
LogP6.19
Rot. Bonds6

About N-(2-butylsulfanylethyl)-2-chlorophenothiazine-10-carboxamide

N-(2-butylsulfanylethyl)-2-chlorophenothiazine-10-carboxamide (PubChem CID 3040858) has the molecular formula C19H21ClN2OS2 and a molecular weight of 392.98 g/mol. Its IUPAC name is N-(2-butylsulfanylethyl)-2-chlorophenothiazine-10-carboxamide.

Molecular Properties

Compound NameN-(2-butylsulfanylethyl)-2-chlorophenothiazine-10-carboxamide
PubChem CID3040858
Molecular FormulaC19H21ClN2OS2
Molecular Weight392.98 g/mol
Exact Mass392.08
IUPAC NameN-(2-butylsulfanylethyl)-2-chlorophenothiazine-10-carboxamide
SMILESCCCCSCCNC(=O)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C19H21ClN2OS2/c1-2-3-11-24-12-10-21-19(23)22-15-6-4-5-7-17(15)25-18-9-8-14(20)13-16(18)22/h4-9,13H,2-3,10-12H2,1H3,(H,21,23)
InChIKeyJFHSXZZGQVJROO-UHFFFAOYSA-N
XLogP6.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.98
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl-[2-[2-[butyl(carboxy)amino]ethyl-(2-chlorophenothiazine-10-carbonyl)amino]ethyl]carbamic acid
CID 90474500
1-(2-chlorophenothiazin-10-yl)-2-(dimethylamino)ethanone
CID 709851
dimethyl-[2-(phenothiazine-10-carbonylamino)ethyl]azanium
CID 4086597
3-amino-1-(2-chlorophenothiazin-10-yl)propan-1-one;hydrochloride
CID 24747135
N-[(2S)-2-ethylhexyl]phenothiazine-10-carboxamide
CID 94842488
[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772493
N-[(E)-benzylideneamino]-2-chlorophenothiazine-10-carboxamide
CID 14027132
1-(2-chlorophenothiazin-10-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24600584
(3-chloro-4-methylphenyl)-(2-chlorophenothiazin-10-yl)methanone
CID 91689668
[(2R)-1-(2-chlorophenothiazin-10-yl)-1-oxopropan-2-yl] acetate
CID 9119323
1-(2-chlorophenothiazin-10-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride
CID 43834134
(2Z)-N-(3-butylsulfanylpropyl)-2-[(3-chlorophenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250229

Frequently Asked Questions

What is the IUPAC name of N-(2-butylsulfanylethyl)-2-chlorophenothiazine-10-carboxamide?
The IUPAC name of N-(2-butylsulfanylethyl)-2-chlorophenothiazine-10-carboxamide (CID 3040858) is N-(2-butylsulfanylethyl)-2-chlorophenothiazine-10-carboxamide.
What is the SMILES notation for N-(2-butylsulfanylethyl)-2-chlorophenothiazine-10-carboxamide?
The canonical SMILES for N-(2-butylsulfanylethyl)-2-chlorophenothiazine-10-carboxamide is CCCCSCCNC(=O)N1c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of N-(2-butylsulfanylethyl)-2-chlorophenothiazine-10-carboxamide?
The InChIKey is JFHSXZZGQVJROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2OS2/c1-2-3-11-24-12-10-21-19(23)22-15-6-4-5-7-17(15)25-18-9-8-14(20)13-16(18)22/h4-9,13H,2-3,10-12H2,1H3,(H,21,23).
What are the key properties of N-(2-butylsulfanylethyl)-2-chlorophenothiazine-10-carboxamide?
N-(2-butylsulfanylethyl)-2-chlorophenothiazine-10-carboxamide has a molecular weight of 392.98 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butylsulfanylethyl)-2-chlorophenothiazine-10-carboxamide is sourced from PubChem (CID 3040858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).