3-(2,3-dihydroxypropylcarbamoylamino)propylsulfanium

C7H17N2O3S+ — CID 143928963

IUPAC3-(2,3-dihydroxypropylcarbamoylamino)propylsulfanium
SMILESO=C(NCCC[SH2+])NCC(O)CO
InChIInChI=1S/C7H16N2O3S/c10-5-6(11)4-9-7(12)8-2-1-3-13/h6,10-11,13H,1-5H2,(H2,8,9,12)/p+1
InChIKeyBUVLXJCPBKKEQI-UHFFFAOYSA-O
MW209.29 g/mol
LogP-1.96
Rot. Bonds6

About 3-(2,3-dihydroxypropylcarbamoylamino)propylsulfanium

3-(2,3-dihydroxypropylcarbamoylamino)propylsulfanium (PubChem CID 143928963) has the molecular formula C7H17N2O3S+ and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropylcarbamoylamino)propylsulfanium.

Molecular Properties

Compound Name3-(2,3-dihydroxypropylcarbamoylamino)propylsulfanium
PubChem CID143928963
Molecular FormulaC7H17N2O3S+
Molecular Weight209.29 g/mol
Exact Mass209.10
IUPAC Name3-(2,3-dihydroxypropylcarbamoylamino)propylsulfanium
SMILESO=C(NCCC[SH2+])NCC(O)CO
InChIInChI=1S/C7H16N2O3S/c10-5-6(11)4-9-7(12)8-2-1-3-13/h6,10-11,13H,1-5H2,(H2,8,9,12)/p+1
InChIKeyBUVLXJCPBKKEQI-UHFFFAOYSA-O
XLogP-1.96
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 5-1.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Urea, (2,3-dihydroxypropyl)-
CID 11499222
1-(2,3-Dihydroxypropyl)-3-methylurea
CID 57044153
1-(2,3-Dihydroxypropyl)-3-ethylurea
CID 57248803
Urea, N,N'-bis(2,3-dihydroxypropyl)-
CID 71428979
[(2R)-2,3-dihydroxypropyl]urea
CID 88558789
[(2S)-2,3-dihydroxypropyl]urea
CID 88558799
1-[2,3-Dihydroxy-1,4-bis(2-sulfanylethylamino)butyl]-1,3-bis(2-sulfanylethyl)urea
CID 91040116
1-(2,3-Dihydroxypropyl)-3-(3-sulfanylpropyl)urea
CID 91602962
1-(2,3-Dihydroxypropyl)-3-methylurea;ethane
CID 144114603
(2-Hydroxy-3-sulfanylpropyl)urea
CID 151864003
1-(2,3-Dihydroxypropyl)-3-propylurea
CID 66175837
3-(2,3-Dihydroxypropyl)-1-ethyl-1-methylurea
CID 79160078

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropylcarbamoylamino)propylsulfanium?
The IUPAC name of 3-(2,3-dihydroxypropylcarbamoylamino)propylsulfanium (CID 143928963) is 3-(2,3-dihydroxypropylcarbamoylamino)propylsulfanium.
What is the SMILES notation for 3-(2,3-dihydroxypropylcarbamoylamino)propylsulfanium?
The canonical SMILES for 3-(2,3-dihydroxypropylcarbamoylamino)propylsulfanium is O=C(NCCC[SH2+])NCC(O)CO.
What is the InChIKey of 3-(2,3-dihydroxypropylcarbamoylamino)propylsulfanium?
The InChIKey is BUVLXJCPBKKEQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H16N2O3S/c10-5-6(11)4-9-7(12)8-2-1-3-13/h6,10-11,13H,1-5H2,(H2,8,9,12)/p+1.
What are the key properties of 3-(2,3-dihydroxypropylcarbamoylamino)propylsulfanium?
3-(2,3-dihydroxypropylcarbamoylamino)propylsulfanium has a molecular weight of 209.29 g/mol, XLogP of -1.96, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropylcarbamoylamino)propylsulfanium is sourced from PubChem (CID 143928963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).