N-[2-(dimethylcarbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide

C12H16FN3O2S — CID 107034079

IUPACN-[2-(dimethylcarbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide
SMILESCN(C)C(=O)NCCNC(=O)c1cc(S)ccc1F
InChIInChI=1S/C12H16FN3O2S/c1-16(2)12(18)15-6-5-14-11(17)9-7-8(19)3-4-10(9)13/h3-4,7,19H,5-6H2,1-2H3,(H,14,17)(H,15,18)
InChIKeyZTYSZCMSVLWWSI-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.12
Rot. Bonds4

About N-[2-(dimethylcarbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide

N-[2-(dimethylcarbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide (PubChem CID 107034079) has the molecular formula C12H16FN3O2S and a molecular weight of 285.34 g/mol. Its IUPAC name is N-[2-(dimethylcarbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(dimethylcarbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide
PubChem CID107034079
Molecular FormulaC12H16FN3O2S
Molecular Weight285.34 g/mol
Exact Mass285.09
IUPAC NameN-[2-(dimethylcarbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide
SMILESCN(C)C(=O)NCCNC(=O)c1cc(S)ccc1F
InChIInChI=1S/C12H16FN3O2S/c1-16(2)12(18)15-6-5-14-11(17)9-7-8(19)3-4-10(9)13/h3-4,7,19H,5-6H2,1-2H3,(H,14,17)(H,15,18)
InChIKeyZTYSZCMSVLWWSI-UHFFFAOYSA-N
XLogP1.12
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-(carbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide
CID 107034092
2-fluoro-N-[3-[methyl(propan-2-yl)amino]propyl]-5-sulfanylbenzamide
CID 106040669
2-fluoro-N-(3-hydroxypropyl)-5-sulfanylbenzamide
CID 107028407
2-fluoro-N-hexyl-5-sulfanylbenzamide
CID 107030493
2,5-dichloro-N-[2-(dimethylcarbamoylamino)ethyl]benzamide
CID 108573425
2-fluoro-N-(5-methylsulfanylpentyl)-5-sulfanylbenzamide
CID 114129326
2-fluoro-N-[2-(methylamino)-2-oxoethyl]-5-sulfanylbenzamide
CID 107022570
2-fluoro-5-sulfanyl-N-(5,5,5-trifluoropentyl)benzamide
CID 107033370
2-fluoro-N-[2-(3-methylphenyl)ethyl]-5-sulfanylbenzamide
CID 107028207
N-[(4-ethylphenyl)methyl]-2-fluoro-5-sulfanylbenzamide
CID 107037277
2-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-4-fluorobenzamide
CID 83120854
2-fluoro-N-(2-phenoxyethyl)-5-sulfanylbenzamide
CID 107026803

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylcarbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide?
The IUPAC name of N-[2-(dimethylcarbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide (CID 107034079) is N-[2-(dimethylcarbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide.
What is the SMILES notation for N-[2-(dimethylcarbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide?
The canonical SMILES for N-[2-(dimethylcarbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide is CN(C)C(=O)NCCNC(=O)c1cc(S)ccc1F.
What is the InChIKey of N-[2-(dimethylcarbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide?
The InChIKey is ZTYSZCMSVLWWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2S/c1-16(2)12(18)15-6-5-14-11(17)9-7-8(19)3-4-10(9)13/h3-4,7,19H,5-6H2,1-2H3,(H,14,17)(H,15,18).
What are the key properties of N-[2-(dimethylcarbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide?
N-[2-(dimethylcarbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide has a molecular weight of 285.34 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylcarbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide is sourced from PubChem (CID 107034079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).