1-(sulfinatocarbamoylamino)hexadecane

C17H35N2O3S- — CID 57250996

IUPAC1-(sulfinatocarbamoylamino)hexadecane
SMILESCCCCCCCCCCCCCCCCNC(=O)NS(=O)[O-]
InChIInChI=1S/C17H36N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17(20)19-23(21)22/h2-16H2,1H3,(H,21,22)(H2,18,19,20)/p-1
InChIKeyDRSLHPMVLCYQDZ-UHFFFAOYSA-M
MW347.55 g/mol
LogP4.56
Rot. Bonds16

About 1-(sulfinatocarbamoylamino)hexadecane

1-(sulfinatocarbamoylamino)hexadecane (PubChem CID 57250996) has the molecular formula C17H35N2O3S- and a molecular weight of 347.55 g/mol. Its IUPAC name is 1-(sulfinatocarbamoylamino)hexadecane.

Molecular Properties

Compound Name1-(sulfinatocarbamoylamino)hexadecane
PubChem CID57250996
Molecular FormulaC17H35N2O3S-
Molecular Weight347.55 g/mol
Exact Mass347.24
IUPAC Name1-(sulfinatocarbamoylamino)hexadecane
SMILESCCCCCCCCCCCCCCCCNC(=O)NS(=O)[O-]
InChIInChI=1S/C17H36N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17(20)19-23(21)22/h2-16H2,1H3,(H,21,22)(H2,18,19,20)/p-1
InChIKeyDRSLHPMVLCYQDZ-UHFFFAOYSA-M
XLogP4.56
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.55
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Dodecyl-3-(2-methylpropyl)urea
CID 22731249
Urea, N-dodecyl-
CID 75091
N-Octylurea
CID 200490
Octadecylurea
CID 75090
1,3-Bis(3-octadecylureido)propane
CID 56842857
1,3-Dioctadecylurea
CID 4192831
Nonylurea
CID 13442645
N-methyl-N-undecyl urea (7)
CID 91937242
1-Octyl-3-pentylurea
CID 9837695
1-Butyl-3-undecylurea
CID 10890956
1-Cyclododecyl-3-propylurea
CID 11832421
N-Butyl-N'-dodecylurea
CID 14205198

Frequently Asked Questions

What is the IUPAC name of 1-(sulfinatocarbamoylamino)hexadecane?
The IUPAC name of 1-(sulfinatocarbamoylamino)hexadecane (CID 57250996) is 1-(sulfinatocarbamoylamino)hexadecane.
What is the SMILES notation for 1-(sulfinatocarbamoylamino)hexadecane?
The canonical SMILES for 1-(sulfinatocarbamoylamino)hexadecane is CCCCCCCCCCCCCCCCNC(=O)NS(=O)[O-].
What is the InChIKey of 1-(sulfinatocarbamoylamino)hexadecane?
The InChIKey is DRSLHPMVLCYQDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H36N2O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-17(20)19-23(21)22/h2-16H2,1H3,(H,21,22)(H2,18,19,20)/p-1.
What are the key properties of 1-(sulfinatocarbamoylamino)hexadecane?
1-(sulfinatocarbamoylamino)hexadecane has a molecular weight of 347.55 g/mol, XLogP of 4.56, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(sulfinatocarbamoylamino)hexadecane is sourced from PubChem (CID 57250996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).