N-[6-(phenylcarbamoylamino)hexyl]-2-sulfanylacetamide

C15H23N3O2S — CID 16733416

IUPACN-[6-(phenylcarbamoylamino)hexyl]-2-sulfanylacetamide
SMILESO=C(CS)NCCCCCCNC(=O)Nc1ccccc1
InChIInChI=1S/C15H23N3O2S/c19-14(12-21)16-10-6-1-2-7-11-17-15(20)18-13-8-4-3-5-9-13/h3-5,8-9,21H,1-2,6-7,10-12H2,(H,16,19)(H2,17,18,20)
InChIKeyZOONFWOWCXQYQQ-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.41
Rot. Bonds9

About N-[6-(phenylcarbamoylamino)hexyl]-2-sulfanylacetamide

N-[6-(phenylcarbamoylamino)hexyl]-2-sulfanylacetamide (PubChem CID 16733416) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-[6-(phenylcarbamoylamino)hexyl]-2-sulfanylacetamide.

Molecular Properties

Compound NameN-[6-(phenylcarbamoylamino)hexyl]-2-sulfanylacetamide
PubChem CID16733416
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC NameN-[6-(phenylcarbamoylamino)hexyl]-2-sulfanylacetamide
SMILESO=C(CS)NCCCCCCNC(=O)Nc1ccccc1
InChIInChI=1S/C15H23N3O2S/c19-14(12-21)16-10-6-1-2-7-11-17-15(20)18-13-8-4-3-5-9-13/h3-5,8-9,21H,1-2,6-7,10-12H2,(H,16,19)(H2,17,18,20)
InChIKeyZOONFWOWCXQYQQ-UHFFFAOYSA-N
XLogP2.41
TPSA70.23 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.41
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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Frequently Asked Questions

What is the IUPAC name of N-[6-(phenylcarbamoylamino)hexyl]-2-sulfanylacetamide?
The IUPAC name of N-[6-(phenylcarbamoylamino)hexyl]-2-sulfanylacetamide (CID 16733416) is N-[6-(phenylcarbamoylamino)hexyl]-2-sulfanylacetamide.
What is the SMILES notation for N-[6-(phenylcarbamoylamino)hexyl]-2-sulfanylacetamide?
The canonical SMILES for N-[6-(phenylcarbamoylamino)hexyl]-2-sulfanylacetamide is O=C(CS)NCCCCCCNC(=O)Nc1ccccc1.
What is the InChIKey of N-[6-(phenylcarbamoylamino)hexyl]-2-sulfanylacetamide?
The InChIKey is ZOONFWOWCXQYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c19-14(12-21)16-10-6-1-2-7-11-17-15(20)18-13-8-4-3-5-9-13/h3-5,8-9,21H,1-2,6-7,10-12H2,(H,16,19)(H2,17,18,20).
What are the key properties of N-[6-(phenylcarbamoylamino)hexyl]-2-sulfanylacetamide?
N-[6-(phenylcarbamoylamino)hexyl]-2-sulfanylacetamide has a molecular weight of 309.43 g/mol, XLogP of 2.41, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(phenylcarbamoylamino)hexyl]-2-sulfanylacetamide is sourced from PubChem (CID 16733416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).