N-(3-amino-3-sulfanylidenepropyl)-4-ethylbenzamide

C12H16N2OS — CID 62668181

IUPACN-(3-amino-3-sulfanylidenepropyl)-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NCCC(N)=S)cc1
InChIInChI=1S/C12H16N2OS/c1-2-9-3-5-10(6-4-9)12(15)14-8-7-11(13)16/h3-6H,2,7-8H2,1H3,(H2,13,16)(H,14,15)
InChIKeyZCJHIDPJFVNHQQ-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.65
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-4-ethylbenzamide

N-(3-amino-3-sulfanylidenepropyl)-4-ethylbenzamide (PubChem CID 62668181) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-4-ethylbenzamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-4-ethylbenzamide
PubChem CID62668181
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NCCC(N)=S)cc1
InChIInChI=1S/C12H16N2OS/c1-2-9-3-5-10(6-4-9)12(15)14-8-7-11(13)16/h3-6H,2,7-8H2,1H3,(H2,13,16)(H,14,15)
InChIKeyZCJHIDPJFVNHQQ-UHFFFAOYSA-N
XLogP1.65
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-ethyl-N-propylbenzamide
CID 142831348
N-(2-benzamidoethyl)-4-ethylbenzamide
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N-(2-amino-2-oxoethyl)-4-ethylbenzamide
CID 60668438
ethyl 3-[3-[(4-ethylbenzoyl)amino]propanoylamino]propanoate
CID 91714717
N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-ethylbenzamide
CID 134039912
4-ethyl-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119499870
5-[(4-ethylbenzoyl)amino]pentanoic acid
CID 62034291
N-(4-amino-4-sulfanylidenebutyl)-4-methylbenzamide
CID 62666220
undecyl 3-[(4-ethylbenzoyl)amino]propanoate
CID 91714756
N-(4-chlorobutyl)-4-ethylbenzamide
CID 106845476
4-ethyl-N-(2-phenylethyl)benzamide
CID 11841446
2-[(4-ethylbenzoyl)amino]ethanesulfonic acid
CID 90066946

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-4-ethylbenzamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-4-ethylbenzamide (CID 62668181) is N-(3-amino-3-sulfanylidenepropyl)-4-ethylbenzamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-4-ethylbenzamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-4-ethylbenzamide is CCc1ccc(C(=O)NCCC(N)=S)cc1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-4-ethylbenzamide?
The InChIKey is ZCJHIDPJFVNHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-2-9-3-5-10(6-4-9)12(15)14-8-7-11(13)16/h3-6H,2,7-8H2,1H3,(H2,13,16)(H,14,15).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-4-ethylbenzamide?
N-(3-amino-3-sulfanylidenepropyl)-4-ethylbenzamide has a molecular weight of 236.34 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-4-ethylbenzamide is sourced from PubChem (CID 62668181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).