octadecylthiourea

C19H40N2S — CID 12568903

IUPACoctadecylthiourea
SMILESCCCCCCCCCCCCCCCCCCNC(N)=S
InChIInChI=1S/C19H40N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)22/h2-18H2,1H3,(H3,20,21,22)
InChIKeyMUMPVFSPTOSJCO-UHFFFAOYSA-N
MW328.61 g/mol
LogP6.08
Rot. Bonds17

About octadecylthiourea

octadecylthiourea (PubChem CID 12568903) has the molecular formula C19H40N2S and a molecular weight of 328.61 g/mol. Its IUPAC name is octadecylthiourea.

Molecular Properties

Compound Nameoctadecylthiourea
PubChem CID12568903
Molecular FormulaC19H40N2S
Molecular Weight328.61 g/mol
Exact Mass328.29
IUPAC Nameoctadecylthiourea
SMILESCCCCCCCCCCCCCCCCCCNC(N)=S
InChIInChI=1S/C19H40N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)22/h2-18H2,1H3,(H3,20,21,22)
InChIKeyMUMPVFSPTOSJCO-UHFFFAOYSA-N
XLogP6.08
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.61
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 octadecylthiourea?
The IUPAC name of octadecylthiourea (CID 12568903) is octadecylthiourea.
What is the SMILES notation for octadecylthiourea?
The canonical SMILES for octadecylthiourea is CCCCCCCCCCCCCCCCCCNC(N)=S.
What is the InChIKey of octadecylthiourea?
The InChIKey is MUMPVFSPTOSJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)22/h2-18H2,1H3,(H3,20,21,22).
What are the key properties of octadecylthiourea?
octadecylthiourea has a molecular weight of 328.61 g/mol, XLogP of 6.08, 17 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octadecylthiourea is sourced from PubChem (CID 12568903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).