1,3-bis[(Z)-octadec-9-enyl]thiourea

C37H72N2S — CID 88688770

IUPAC1,3-bis[(Z)-octadec-9-enyl]thiourea
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=S)NCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C37H72N2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-37(40)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3,(H2,38,39,40)/b19-17-,20-18-
InChIKeyBKYVUDRRQNLTEK-CLFAGFIQSA-N
MW577.06 g/mol
LogP12.53
Rot. Bonds32

About 1,3-bis[(Z)-octadec-9-enyl]thiourea

1,3-bis[(Z)-octadec-9-enyl]thiourea (PubChem CID 88688770) has the molecular formula C37H72N2S and a molecular weight of 577.06 g/mol. Its IUPAC name is 1,3-bis[(Z)-octadec-9-enyl]thiourea.

Molecular Properties

Compound Name1,3-bis[(Z)-octadec-9-enyl]thiourea
PubChem CID88688770
Molecular FormulaC37H72N2S
Molecular Weight577.06 g/mol
Exact Mass576.54
IUPAC Name1,3-bis[(Z)-octadec-9-enyl]thiourea
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=S)NCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C37H72N2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-37(40)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3,(H2,38,39,40)/b19-17-,20-18-
InChIKeyBKYVUDRRQNLTEK-CLFAGFIQSA-N
XLogP12.53
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.06
LogP ≤ 512.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-bis[(Z)-octadec-9-enyl]thiourea?
The IUPAC name of 1,3-bis[(Z)-octadec-9-enyl]thiourea (CID 88688770) is 1,3-bis[(Z)-octadec-9-enyl]thiourea.
What is the SMILES notation for 1,3-bis[(Z)-octadec-9-enyl]thiourea?
The canonical SMILES for 1,3-bis[(Z)-octadec-9-enyl]thiourea is CCCCCCCC/C=C\CCCCCCCCNC(=S)NCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 1,3-bis[(Z)-octadec-9-enyl]thiourea?
The InChIKey is BKYVUDRRQNLTEK-CLFAGFIQSA-N. The full InChI is InChI=1S/C37H72N2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-37(40)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3,(H2,38,39,40)/b19-17-,20-18-.
What are the key properties of 1,3-bis[(Z)-octadec-9-enyl]thiourea?
1,3-bis[(Z)-octadec-9-enyl]thiourea has a molecular weight of 577.06 g/mol, XLogP of 12.53, 32 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(Z)-octadec-9-enyl]thiourea is sourced from PubChem (CID 88688770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).