N-(2-ethylsulfanylphenyl)-4-(thian-4-yl)piperazine-1-carboxamide

C18H27N3OS2 — CID 74241674

IUPACN-(2-ethylsulfanylphenyl)-4-(thian-4-yl)piperazine-1-carboxamide
SMILESCCSc1ccccc1NC(=O)N1CCN(C2CCSCC2)CC1
InChIInChI=1S/C18H27N3OS2/c1-2-24-17-6-4-3-5-16(17)19-18(22)21-11-9-20(10-12-21)15-7-13-23-14-8-15/h3-6,15H,2,7-14H2,1H3,(H,19,22)
InChIKeyLXMQGDNBMCEFIU-UHFFFAOYSA-N
MW365.57 g/mol
LogP3.84
Rot. Bonds4

About N-(2-ethylsulfanylphenyl)-4-(thian-4-yl)piperazine-1-carboxamide

N-(2-ethylsulfanylphenyl)-4-(thian-4-yl)piperazine-1-carboxamide (PubChem CID 74241674) has the molecular formula C18H27N3OS2 and a molecular weight of 365.57 g/mol. Its IUPAC name is N-(2-ethylsulfanylphenyl)-4-(thian-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-ethylsulfanylphenyl)-4-(thian-4-yl)piperazine-1-carboxamide
PubChem CID74241674
Molecular FormulaC18H27N3OS2
Molecular Weight365.57 g/mol
Exact Mass365.16
IUPAC NameN-(2-ethylsulfanylphenyl)-4-(thian-4-yl)piperazine-1-carboxamide
SMILESCCSc1ccccc1NC(=O)N1CCN(C2CCSCC2)CC1
InChIInChI=1S/C18H27N3OS2/c1-2-24-17-6-4-3-5-16(17)19-18(22)21-11-9-20(10-12-21)15-7-13-23-14-8-15/h3-6,15H,2,7-14H2,1H3,(H,19,22)
InChIKeyLXMQGDNBMCEFIU-UHFFFAOYSA-N
XLogP3.84
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.57
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclopentyl-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 78874664
N-(2-ethylsulfanylphenyl)-4-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
CID 74246994
(3S)-N-(2-ethylsulfanylphenyl)-3-(2-hydroxyethyl)piperidine-1-carboxamide
CID 95326985
(3R)-3-[[ethyl(methyl)amino]methyl]-N-(2-ethylsulfanylphenyl)pyrrolidine-1-carboxamide
CID 97221170
4-cyclopropyl-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 51096006
N-(2-bromophenyl)-4-cyclopropylpiperazine-1-carboxamide
CID 113103489
N-(2-ethylsulfanylphenyl)thiomorpholine-3-carboxamide
CID 82909130
ethyl 2-[(4-cyclopentylpiperazine-1-carbonyl)amino]benzoate
CID 113104471
N-(2-methylphenyl)-4-(thian-4-yl)piperazine-1-carbothioamide
CID 100569091
4-(2,5-dihydropyrrol-1-yl)-N-(2-propan-2-ylsulfanylphenyl)piperidine-1-carboxamide
CID 86803965
4-thiomorpholin-4-yl-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 72886540
3-acetamido-N-(2-propylsulfanylphenyl)pyrrolidine-1-carboxamide
CID 72885788

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfanylphenyl)-4-(thian-4-yl)piperazine-1-carboxamide?
The IUPAC name of N-(2-ethylsulfanylphenyl)-4-(thian-4-yl)piperazine-1-carboxamide (CID 74241674) is N-(2-ethylsulfanylphenyl)-4-(thian-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-(2-ethylsulfanylphenyl)-4-(thian-4-yl)piperazine-1-carboxamide?
The canonical SMILES for N-(2-ethylsulfanylphenyl)-4-(thian-4-yl)piperazine-1-carboxamide is CCSc1ccccc1NC(=O)N1CCN(C2CCSCC2)CC1.
What is the InChIKey of N-(2-ethylsulfanylphenyl)-4-(thian-4-yl)piperazine-1-carboxamide?
The InChIKey is LXMQGDNBMCEFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS2/c1-2-24-17-6-4-3-5-16(17)19-18(22)21-11-9-20(10-12-21)15-7-13-23-14-8-15/h3-6,15H,2,7-14H2,1H3,(H,19,22).
What are the key properties of N-(2-ethylsulfanylphenyl)-4-(thian-4-yl)piperazine-1-carboxamide?
N-(2-ethylsulfanylphenyl)-4-(thian-4-yl)piperazine-1-carboxamide has a molecular weight of 365.57 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfanylphenyl)-4-(thian-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 74241674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).