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

C10H12FN3O2S — CID 107034092

IUPACN-[2-(carbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide
SMILESNC(=O)NCCNC(=O)c1cc(S)ccc1F
InChIInChI=1S/C10H12FN3O2S/c11-8-2-1-6(17)5-7(8)9(15)13-3-4-14-10(12)16/h1-2,5,17H,3-4H2,(H,13,15)(H3,12,14,16)
InChIKeyMECFSSMNTNIPHN-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.51
Rot. Bonds4

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

N-[2-(carbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide (PubChem CID 107034092) has the molecular formula C10H12FN3O2S and a molecular weight of 257.29 g/mol. Its IUPAC name is N-[2-(carbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(carbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide
PubChem CID107034092
Molecular FormulaC10H12FN3O2S
Molecular Weight257.29 g/mol
Exact Mass257.06
IUPAC NameN-[2-(carbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide
SMILESNC(=O)NCCNC(=O)c1cc(S)ccc1F
InChIInChI=1S/C10H12FN3O2S/c11-8-2-1-6(17)5-7(8)9(15)13-3-4-14-10(12)16/h1-2,5,17H,3-4H2,(H,13,15)(H3,12,14,16)
InChIKeyMECFSSMNTNIPHN-UHFFFAOYSA-N
XLogP0.51
TPSA84.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.51
H-Bond Donors ≤ 54
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

2-fluoro-N-(3-hydroxypropyl)-5-sulfanylbenzamide
CID 107028407
N-[2-(dimethylcarbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide
CID 107034079
2-fluoro-N-hexyl-5-sulfanylbenzamide
CID 107030493
2-fluoro-5-sulfanyl-N-(5,5,5-trifluoropentyl)benzamide
CID 107033370
N-[(2,5-difluorophenyl)methyl]-2-fluoro-5-sulfanylbenzamide
CID 107030046
2-fluoro-N-(2-phenoxyethyl)-5-sulfanylbenzamide
CID 107026803
2-fluoro-N-(5-methylsulfanylpentyl)-5-sulfanylbenzamide
CID 114129326
2-fluoro-N-[2-(methylamino)-2-oxoethyl]-5-sulfanylbenzamide
CID 107022570
2-fluoro-N-[2-(3-methylphenyl)ethyl]-5-sulfanylbenzamide
CID 107028207
2-fluoro-5-sulfanyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 107029530
2-fluoro-N-[3-[methyl(propan-2-yl)amino]propyl]-5-sulfanylbenzamide
CID 106040669
2-[2-(carbamoylamino)ethylcarbamoyl]-4,5-difluorobenzoic acid
CID 83116283

Frequently Asked Questions

What is the IUPAC name of N-[2-(carbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide?
The IUPAC name of N-[2-(carbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide (CID 107034092) is N-[2-(carbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide.
What is the SMILES notation for N-[2-(carbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide?
The canonical SMILES for N-[2-(carbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide is NC(=O)NCCNC(=O)c1cc(S)ccc1F.
What is the InChIKey of N-[2-(carbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide?
The InChIKey is MECFSSMNTNIPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O2S/c11-8-2-1-6(17)5-7(8)9(15)13-3-4-14-10(12)16/h1-2,5,17H,3-4H2,(H,13,15)(H3,12,14,16).
What are the key properties of N-[2-(carbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide?
N-[2-(carbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide has a molecular weight of 257.29 g/mol, XLogP of 0.51, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(carbamoylamino)ethyl]-2-fluoro-5-sulfanylbenzamide is sourced from PubChem (CID 107034092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).