N-[6-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]hexyl]formamide

C13H25N3O4S — CID 102566565

IUPACN-[6-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]hexyl]formamide
SMILESO=CNCCCCCCNC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H25N3O4S/c17-11-14-6-3-1-2-4-7-15-13(18)16-9-12-5-8-21(19,20)10-12/h11-12H,1-10H2,(H,14,17)(H2,15,16,18)
InChIKeyLJLOCVWNJAGTOZ-UHFFFAOYSA-N
MW319.43 g/mol
LogP0.03
Rot. Bonds10

About N-[6-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]hexyl]formamide

N-[6-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]hexyl]formamide (PubChem CID 102566565) has the molecular formula C13H25N3O4S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-[6-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]hexyl]formamide.

Molecular Properties

Compound NameN-[6-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]hexyl]formamide
PubChem CID102566565
Molecular FormulaC13H25N3O4S
Molecular Weight319.43 g/mol
Exact Mass319.16
IUPAC NameN-[6-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]hexyl]formamide
SMILESO=CNCCCCCCNC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H25N3O4S/c17-11-14-6-3-1-2-4-7-15-13(18)16-9-12-5-8-21(19,20)10-12/h11-12H,1-10H2,(H,14,17)(H2,15,16,18)
InChIKeyLJLOCVWNJAGTOZ-UHFFFAOYSA-N
XLogP0.03
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea
CID 43827375
1-(3-aminopropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 117234622
3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]propanoic acid
CID 62131103
5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpentanoic acid
CID 104686590
1-(3-aminopropyl)-3-[(1,1-dioxothian-4-yl)methyl]urea
CID 117234704
1-[(1,1-dioxothian-3-yl)methyl]-3-(2-hydroxyethyl)urea
CID 117235123
5-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 62132707
1-[(1,1-dioxothian-4-yl)methyl]-3-(2-hydroxyethyl)urea
CID 117234633
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]urea
CID 94194365
2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-2-methylpropanoic acid
CID 55039191
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea
CID 51522467
N-[(1,1-dioxothiolan-3-yl)methyl]pentan-1-amine
CID 61058510

Frequently Asked Questions

What is the IUPAC name of N-[6-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]hexyl]formamide?
The IUPAC name of N-[6-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]hexyl]formamide (CID 102566565) is N-[6-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]hexyl]formamide.
What is the SMILES notation for N-[6-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]hexyl]formamide?
The canonical SMILES for N-[6-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]hexyl]formamide is O=CNCCCCCCNC(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of N-[6-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]hexyl]formamide?
The InChIKey is LJLOCVWNJAGTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4S/c17-11-14-6-3-1-2-4-7-15-13(18)16-9-12-5-8-21(19,20)10-12/h11-12H,1-10H2,(H,14,17)(H2,15,16,18).
What are the key properties of N-[6-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]hexyl]formamide?
N-[6-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]hexyl]formamide has a molecular weight of 319.43 g/mol, XLogP of 0.03, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]hexyl]formamide is sourced from PubChem (CID 102566565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).