octadecanoic acid;thiourea

C19H40N2O2S — CID 159716249

IUPACoctadecanoic acid;thiourea
SMILESCCCCCCCCCCCCCCCCCC(=O)O.NC(N)=S
InChIInChI=1S/C18H36O2.CH4N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2-1(3)4/h2-17H2,1H3,(H,19,20);(H4,2,3,4)
InChIKeyMZLVXDYYAOQBEH-UHFFFAOYSA-N
MW360.61 g/mol
LogP5.52
Rot. Bonds16

About octadecanoic acid;thiourea

octadecanoic acid;thiourea (PubChem CID 159716249) has the molecular formula C19H40N2O2S and a molecular weight of 360.61 g/mol. Its IUPAC name is octadecanoic acid;thiourea.

Molecular Properties

Compound Nameoctadecanoic acid;thiourea
PubChem CID159716249
Molecular FormulaC19H40N2O2S
Molecular Weight360.61 g/mol
Exact Mass360.28
IUPAC Nameoctadecanoic acid;thiourea
SMILESCCCCCCCCCCCCCCCCCC(=O)O.NC(N)=S
InChIInChI=1S/C18H36O2.CH4N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2-1(3)4/h2-17H2,1H3,(H,19,20);(H4,2,3,4)
InChIKeyMZLVXDYYAOQBEH-UHFFFAOYSA-N
XLogP5.52
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.61
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

carbamic acid;docosanoic acid
CID 170310073
dodecanamide;hexanoic acid
CID 19807771
azane;carbamic acid;hexadecanoic acid
CID 174832395
dodecanamide;dodecanoic acid
CID 23079031
decanoic acid
CID 173247116
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075

Frequently Asked Questions

What is the IUPAC name of octadecanoic acid;thiourea?
The IUPAC name of octadecanoic acid;thiourea (CID 159716249) is octadecanoic acid;thiourea.
What is the SMILES notation for octadecanoic acid;thiourea?
The canonical SMILES for octadecanoic acid;thiourea is CCCCCCCCCCCCCCCCCC(=O)O.NC(N)=S.
What is the InChIKey of octadecanoic acid;thiourea?
The InChIKey is MZLVXDYYAOQBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.CH4N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2-1(3)4/h2-17H2,1H3,(H,19,20);(H4,2,3,4).
What are the key properties of octadecanoic acid;thiourea?
octadecanoic acid;thiourea has a molecular weight of 360.61 g/mol, XLogP of 5.52, 16 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoic acid;thiourea is sourced from PubChem (CID 159716249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).