1-(3-hydroxypropyl)-3-(naphthalene-1-carbothioyl)urea

C15H16N2O2S — CID 2958885

IUPAC1-(3-hydroxypropyl)-3-(naphthalene-1-carbothioyl)urea
SMILESO=C(NCCCO)NC(=S)c1cccc2ccccc12
InChIInChI=1S/C15H16N2O2S/c18-10-4-9-16-15(19)17-14(20)13-8-3-6-11-5-1-2-7-12(11)13/h1-3,5-8,18H,4,9-10H2,(H2,16,17,19,20)
InChIKeyGNAVPORRJAYTTA-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.20
Rot. Bonds4

About 1-(3-hydroxypropyl)-3-(naphthalene-1-carbothioyl)urea

1-(3-hydroxypropyl)-3-(naphthalene-1-carbothioyl)urea (PubChem CID 2958885) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-(naphthalene-1-carbothioyl)urea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-(naphthalene-1-carbothioyl)urea
PubChem CID2958885
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name1-(3-hydroxypropyl)-3-(naphthalene-1-carbothioyl)urea
SMILESO=C(NCCCO)NC(=S)c1cccc2ccccc12
InChIInChI=1S/C15H16N2O2S/c18-10-4-9-16-15(19)17-14(20)13-8-3-6-11-5-1-2-7-12(11)13/h1-3,5-8,18H,4,9-10H2,(H2,16,17,19,20)
InChIKeyGNAVPORRJAYTTA-UHFFFAOYSA-N
XLogP2.20
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-(naphthalene-1-carbothioyl)urea?
The IUPAC name of 1-(3-hydroxypropyl)-3-(naphthalene-1-carbothioyl)urea (CID 2958885) is 1-(3-hydroxypropyl)-3-(naphthalene-1-carbothioyl)urea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-(naphthalene-1-carbothioyl)urea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-(naphthalene-1-carbothioyl)urea is O=C(NCCCO)NC(=S)c1cccc2ccccc12.
What is the InChIKey of 1-(3-hydroxypropyl)-3-(naphthalene-1-carbothioyl)urea?
The InChIKey is GNAVPORRJAYTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c18-10-4-9-16-15(19)17-14(20)13-8-3-6-11-5-1-2-7-12(11)13/h1-3,5-8,18H,4,9-10H2,(H2,16,17,19,20).
What are the key properties of 1-(3-hydroxypropyl)-3-(naphthalene-1-carbothioyl)urea?
1-(3-hydroxypropyl)-3-(naphthalene-1-carbothioyl)urea has a molecular weight of 288.37 g/mol, XLogP of 2.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-(naphthalene-1-carbothioyl)urea is sourced from PubChem (CID 2958885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).