1-dodecyl-3-prop-2-enylthiourea

C16H32N2S — CID 3908364

IUPAC1-dodecyl-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCCCCCCCCCCCC
InChIInChI=1S/C16H32N2S/c1-3-5-6-7-8-9-10-11-12-13-15-18-16(19)17-14-4-2/h4H,2-3,5-15H2,1H3,(H2,17,18,19)
InChIKeySYQBBYBUBAGSBL-UHFFFAOYSA-N
MW284.51 g/mol
LogP4.56
Rot. Bonds13

About 1-dodecyl-3-prop-2-enylthiourea

1-dodecyl-3-prop-2-enylthiourea (PubChem CID 3908364) has the molecular formula C16H32N2S and a molecular weight of 284.51 g/mol. Its IUPAC name is 1-dodecyl-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-dodecyl-3-prop-2-enylthiourea
PubChem CID3908364
Molecular FormulaC16H32N2S
Molecular Weight284.51 g/mol
Exact Mass284.23
IUPAC Name1-dodecyl-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCCCCCCCCCCCC
InChIInChI=1S/C16H32N2S/c1-3-5-6-7-8-9-10-11-12-13-15-18-16(19)17-14-4-2/h4H,2-3,5-15H2,1H3,(H2,17,18,19)
InChIKeySYQBBYBUBAGSBL-UHFFFAOYSA-N
XLogP4.56
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.51
LogP ≤ 54.56
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'}

Analyze 1-dodecyl-3-prop-2-enylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-prop-2-enylthiourea?
The IUPAC name of 1-dodecyl-3-prop-2-enylthiourea (CID 3908364) is 1-dodecyl-3-prop-2-enylthiourea.
What is the SMILES notation for 1-dodecyl-3-prop-2-enylthiourea?
The canonical SMILES for 1-dodecyl-3-prop-2-enylthiourea is C=CCNC(=S)NCCCCCCCCCCCC.
What is the InChIKey of 1-dodecyl-3-prop-2-enylthiourea?
The InChIKey is SYQBBYBUBAGSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2S/c1-3-5-6-7-8-9-10-11-12-13-15-18-16(19)17-14-4-2/h4H,2-3,5-15H2,1H3,(H2,17,18,19).
What are the key properties of 1-dodecyl-3-prop-2-enylthiourea?
1-dodecyl-3-prop-2-enylthiourea has a molecular weight of 284.51 g/mol, XLogP of 4.56, 13 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-prop-2-enylthiourea is sourced from PubChem (CID 3908364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).