[(Z)-octadec-9-enyl] carbamimidothioate

C19H38N2S — CID 132599711

IUPAC[(Z)-octadec-9-enyl] carbamimidothioate
SMILES[H]/N=C(\N)SCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C19H38N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19(20)21/h9-10H,2-8,11-18H2,1H3,(H3,20,21)/b10-9-
InChIKeyCULJNQVABGGVIF-KTKRTIGZSA-N
MW326.59 g/mol
LogP6.65
Rot. Bonds16

About [(Z)-octadec-9-enyl] carbamimidothioate

[(Z)-octadec-9-enyl] carbamimidothioate (PubChem CID 132599711) has the molecular formula C19H38N2S and a molecular weight of 326.59 g/mol. Its IUPAC name is [(Z)-octadec-9-enyl] carbamimidothioate.

Molecular Properties

Compound Name[(Z)-octadec-9-enyl] carbamimidothioate
PubChem CID132599711
Molecular FormulaC19H38N2S
Molecular Weight326.59 g/mol
Exact Mass326.28
IUPAC Name[(Z)-octadec-9-enyl] carbamimidothioate
SMILES[H]/N=C(\N)SCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C19H38N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19(20)21/h9-10H,2-8,11-18H2,1H3,(H3,20,21)/b10-9-
InChIKeyCULJNQVABGGVIF-KTKRTIGZSA-N
XLogP6.65
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.59
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

hexyl carbamimidothioate;thiourea;hydrobromide
CID 159769059
6-hydroxyhexyl carbamimidothioate
CID 15370310
(Z)-docos-9-ene
CID 11690102
(E)-hexadec-6-ene
CID 5352260
(E)-hexacos-10-ene
CID 22172169
(E)-nonacos-10-ene
CID 14367300
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895
heptatriacont-13-ene
CID 71378710
(E)-docos-6-ene
CID 22172020
triacont-12-ene
CID 54535715
(Z)-octadec-6-ene
CID 5352239

Frequently Asked Questions

What is the IUPAC name of [(Z)-octadec-9-enyl] carbamimidothioate?
The IUPAC name of [(Z)-octadec-9-enyl] carbamimidothioate (CID 132599711) is [(Z)-octadec-9-enyl] carbamimidothioate.
What is the SMILES notation for [(Z)-octadec-9-enyl] carbamimidothioate?
The canonical SMILES for [(Z)-octadec-9-enyl] carbamimidothioate is [H]/N=C(\N)SCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [(Z)-octadec-9-enyl] carbamimidothioate?
The InChIKey is CULJNQVABGGVIF-KTKRTIGZSA-N. The full InChI is InChI=1S/C19H38N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19(20)21/h9-10H,2-8,11-18H2,1H3,(H3,20,21)/b10-9-.
What are the key properties of [(Z)-octadec-9-enyl] carbamimidothioate?
[(Z)-octadec-9-enyl] carbamimidothioate has a molecular weight of 326.59 g/mol, XLogP of 6.65, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-octadec-9-enyl] carbamimidothioate is sourced from PubChem (CID 132599711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).