3-amino-4-[(1,1-dioxothian-4-yl)amino]-N-ethylbenzamide

C14H21N3O3S — CID 82989589

IUPAC3-amino-4-[(1,1-dioxothian-4-yl)amino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(NC2CCS(=O)(=O)CC2)c(N)c1
InChIInChI=1S/C14H21N3O3S/c1-2-16-14(18)10-3-4-13(12(15)9-10)17-11-5-7-21(19,20)8-6-11/h3-4,9,11,17H,2,5-8,15H2,1H3,(H,16,18)
InChIKeyZCIQOLDBOOIMON-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.01
Rot. Bonds4

About 3-amino-4-[(1,1-dioxothian-4-yl)amino]-N-ethylbenzamide

3-amino-4-[(1,1-dioxothian-4-yl)amino]-N-ethylbenzamide (PubChem CID 82989589) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-amino-4-[(1,1-dioxothian-4-yl)amino]-N-ethylbenzamide.

Molecular Properties

Compound Name3-amino-4-[(1,1-dioxothian-4-yl)amino]-N-ethylbenzamide
PubChem CID82989589
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name3-amino-4-[(1,1-dioxothian-4-yl)amino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(NC2CCS(=O)(=O)CC2)c(N)c1
InChIInChI=1S/C14H21N3O3S/c1-2-16-14(18)10-3-4-13(12(15)9-10)17-11-5-7-21(19,20)8-6-11/h3-4,9,11,17H,2,5-8,15H2,1H3,(H,16,18)
InChIKeyZCIQOLDBOOIMON-UHFFFAOYSA-N
XLogP1.01
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,1-dioxothian-4-yl)amino]-N-ethyl-4-methylbenzamide
CID 43734956
3-amino-N-ethyl-4-[(2-methylcyclopropyl)amino]benzamide
CID 82999769
4-amino-3-(cyclopentylamino)-N-ethylbenzamide
CID 63360547
3-amino-4-[(2,2-dimethylcyclohexyl)amino]-N-ethylbenzamide
CID 82990439
3-amino-N-ethyl-4-(7-oxabicyclo[2.2.1]heptan-2-ylamino)benzamide
CID 83000141
3-amino-4-(2,2-dicyclopropylethylamino)-N-ethylbenzamide
CID 82990421
ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate
CID 160671023
methyl 3-amino-4-[(4-ethylcyclohexyl)amino]benzoate
CID 61468296
3-amino-N-ethyl-4-(oxan-4-ylmethylamino)benzamide
CID 83000421
3-amino-N-ethyl-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzamide
CID 82990424
3-amino-N-ethyl-4-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 82989904
3-amino-4-anilino-N-ethylbenzamide
CID 82999542

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(1,1-dioxothian-4-yl)amino]-N-ethylbenzamide?
The IUPAC name of 3-amino-4-[(1,1-dioxothian-4-yl)amino]-N-ethylbenzamide (CID 82989589) is 3-amino-4-[(1,1-dioxothian-4-yl)amino]-N-ethylbenzamide.
What is the SMILES notation for 3-amino-4-[(1,1-dioxothian-4-yl)amino]-N-ethylbenzamide?
The canonical SMILES for 3-amino-4-[(1,1-dioxothian-4-yl)amino]-N-ethylbenzamide is CCNC(=O)c1ccc(NC2CCS(=O)(=O)CC2)c(N)c1.
What is the InChIKey of 3-amino-4-[(1,1-dioxothian-4-yl)amino]-N-ethylbenzamide?
The InChIKey is ZCIQOLDBOOIMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-2-16-14(18)10-3-4-13(12(15)9-10)17-11-5-7-21(19,20)8-6-11/h3-4,9,11,17H,2,5-8,15H2,1H3,(H,16,18).
What are the key properties of 3-amino-4-[(1,1-dioxothian-4-yl)amino]-N-ethylbenzamide?
3-amino-4-[(1,1-dioxothian-4-yl)amino]-N-ethylbenzamide has a molecular weight of 311.41 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(1,1-dioxothian-4-yl)amino]-N-ethylbenzamide is sourced from PubChem (CID 82989589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).