2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine

C22H29N3S2 — CID 5440

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IUPAC2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
SMILESCCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
InChIInChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3
InChIKeyXCTYLCDETUVOIP-UHFFFAOYSA-N
MW399.63 g/mol
LogP5.04
Rot. Bonds6

About 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine

2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine (PubChem CID 5440) has the molecular formula C22H29N3S2 and a molecular weight of 399.63 g/mol. Its IUPAC name is 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine.

Molecular Properties

Compound Name2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
PubChem CID5440
Molecular FormulaC22H29N3S2
Molecular Weight399.63 g/mol
Exact Mass399.18
IUPAC Name2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine
SMILESCCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2
InChIInChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3
InChIKeyXCTYLCDETUVOIP-UHFFFAOYSA-N
XLogP5.04
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.63
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Promethazine
CID 4927
(+-)-Trimeprazine
CID 5574
Mesoridazine
CID 4078
Promazine
CID 4926
Thioridazine
CID 5452
Promethazine Hydrochloride
CID 6014
Thioridazine Hydrochloride
CID 66062
Perazine
CID 4744
(+-)-Ethopropazine
CID 3290
Promazine Hydrochloride
CID 5887
10-(2-(1-Pyrrolidinyl)ethyl)-10H-phenothiazine
CID 10646
Pecazine
CID 6075

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?
The IUPAC name of 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine (CID 5440) is 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine.
What is the SMILES notation for 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?
The canonical SMILES for 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine is CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2.
What is the InChIKey of 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?
The InChIKey is XCTYLCDETUVOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3S2/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24/h4-5,7-10,17H,3,6,11-16H2,1-2H3.
What are the key properties of 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine?
2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine has a molecular weight of 399.63 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine is sourced from PubChem (CID 5440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).