1-(2,3-dihydroxypropyl)-3-(3-sulfanylpropyl)urea

C7H16N2O3S — CID 91602962

IUPAC1-(2,3-dihydroxypropyl)-3-(3-sulfanylpropyl)urea
SMILESO=C(NCCCS)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)
InChIKeyBUVLXJCPBKKEQI-UHFFFAOYSA-N
MW208.28 g/mol
LogP-1.04
Rot. Bonds6

About 1-(2,3-dihydroxypropyl)-3-(3-sulfanylpropyl)urea

1-(2,3-dihydroxypropyl)-3-(3-sulfanylpropyl)urea (PubChem CID 91602962) has the molecular formula C7H16N2O3S and a molecular weight of 208.28 g/mol. Its IUPAC name is 1-(2,3-dihydroxypropyl)-3-(3-sulfanylpropyl)urea.

Molecular Properties

Compound Name1-(2,3-dihydroxypropyl)-3-(3-sulfanylpropyl)urea
PubChem CID91602962
Molecular FormulaC7H16N2O3S
Molecular Weight208.28 g/mol
Exact Mass208.09
IUPAC Name1-(2,3-dihydroxypropyl)-3-(3-sulfanylpropyl)urea
SMILESO=C(NCCCS)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)
InChIKeyBUVLXJCPBKKEQI-UHFFFAOYSA-N
XLogP-1.04
TPSA81.59 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 5-1.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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 1-(2,3-dihydroxypropyl)-3-(3-sulfanylpropyl)urea?
The IUPAC name of 1-(2,3-dihydroxypropyl)-3-(3-sulfanylpropyl)urea (CID 91602962) is 1-(2,3-dihydroxypropyl)-3-(3-sulfanylpropyl)urea.
What is the SMILES notation for 1-(2,3-dihydroxypropyl)-3-(3-sulfanylpropyl)urea?
The canonical SMILES for 1-(2,3-dihydroxypropyl)-3-(3-sulfanylpropyl)urea is O=C(NCCCS)NCC(O)CO.
What is the InChIKey of 1-(2,3-dihydroxypropyl)-3-(3-sulfanylpropyl)urea?
The InChIKey is BUVLXJCPBKKEQI-UHFFFAOYSA-N. 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).
What are the key properties of 1-(2,3-dihydroxypropyl)-3-(3-sulfanylpropyl)urea?
1-(2,3-dihydroxypropyl)-3-(3-sulfanylpropyl)urea has a molecular weight of 208.28 g/mol, XLogP of -1.04, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroxypropyl)-3-(3-sulfanylpropyl)urea is sourced from PubChem (CID 91602962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).