N-(3-cyanothiolan-3-yl)-4-(ethylsulfanylmethyl)benzamide

C15H18N2OS2 — CID 51088989

IUPACN-(3-cyanothiolan-3-yl)-4-(ethylsulfanylmethyl)benzamide
SMILESCCSCc1ccc(C(=O)NC2(C#N)CCSC2)cc1
InChIInChI=1S/C15H18N2OS2/c1-2-19-9-12-3-5-13(6-4-12)14(18)17-15(10-16)7-8-20-11-15/h3-6H,2,7-9,11H2,1H3,(H,17,18)
InChIKeyPZZFEQZFLOFTHZ-UHFFFAOYSA-N
MW306.46 g/mol
LogP3.07
Rot. Bonds5

About N-(3-cyanothiolan-3-yl)-4-(ethylsulfanylmethyl)benzamide

N-(3-cyanothiolan-3-yl)-4-(ethylsulfanylmethyl)benzamide (PubChem CID 51088989) has the molecular formula C15H18N2OS2 and a molecular weight of 306.46 g/mol. Its IUPAC name is N-(3-cyanothiolan-3-yl)-4-(ethylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(3-cyanothiolan-3-yl)-4-(ethylsulfanylmethyl)benzamide
PubChem CID51088989
Molecular FormulaC15H18N2OS2
Molecular Weight306.46 g/mol
Exact Mass306.09
IUPAC NameN-(3-cyanothiolan-3-yl)-4-(ethylsulfanylmethyl)benzamide
SMILESCCSCc1ccc(C(=O)NC2(C#N)CCSC2)cc1
InChIInChI=1S/C15H18N2OS2/c1-2-19-9-12-3-5-13(6-4-12)14(18)17-15(10-16)7-8-20-11-15/h3-6H,2,7-9,11H2,1H3,(H,17,18)
InChIKeyPZZFEQZFLOFTHZ-UHFFFAOYSA-N
XLogP3.07
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyanothiolan-3-yl)-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
CID 60512824
3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide
CID 96522685
3-(chloromethyl)-N-(3-cyanothiolan-3-yl)benzamide
CID 43519561
3-bromo-5-chloro-N-(3-cyanothiolan-3-yl)benzamide
CID 103827156
N-[(3S)-3-cyanothiolan-3-yl]-3-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 96521496
N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide
CID 79788302
2-bromo-4-chloro-N-(3-cyanothiolan-3-yl)benzamide
CID 103764911
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-(ethylsulfanylmethyl)benzamide
CID 47299837
N-[(3S)-3-cyanothiolan-3-yl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 100675982
methyl N-(3-cyanothiolan-3-yl)carbamate
CID 130878721
N-[(3R)-3-cyanothiolan-3-yl]-4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)benzamide
CID 96534587
2,6-dichloro-N-(3-cyanothiolan-3-yl)pyridine-3-carboxamide
CID 103772029

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiolan-3-yl)-4-(ethylsulfanylmethyl)benzamide?
The IUPAC name of N-(3-cyanothiolan-3-yl)-4-(ethylsulfanylmethyl)benzamide (CID 51088989) is N-(3-cyanothiolan-3-yl)-4-(ethylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(3-cyanothiolan-3-yl)-4-(ethylsulfanylmethyl)benzamide?
The canonical SMILES for N-(3-cyanothiolan-3-yl)-4-(ethylsulfanylmethyl)benzamide is CCSCc1ccc(C(=O)NC2(C#N)CCSC2)cc1.
What is the InChIKey of N-(3-cyanothiolan-3-yl)-4-(ethylsulfanylmethyl)benzamide?
The InChIKey is PZZFEQZFLOFTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS2/c1-2-19-9-12-3-5-13(6-4-12)14(18)17-15(10-16)7-8-20-11-15/h3-6H,2,7-9,11H2,1H3,(H,17,18).
What are the key properties of N-(3-cyanothiolan-3-yl)-4-(ethylsulfanylmethyl)benzamide?
N-(3-cyanothiolan-3-yl)-4-(ethylsulfanylmethyl)benzamide has a molecular weight of 306.46 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiolan-3-yl)-4-(ethylsulfanylmethyl)benzamide is sourced from PubChem (CID 51088989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).