1-nonyl-3-prop-2-enylthiourea

C13H26N2S — CID 19651132

IUPAC1-nonyl-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCCCCCCCCC
InChIInChI=1S/C13H26N2S/c1-3-5-6-7-8-9-10-12-15-13(16)14-11-4-2/h4H,2-3,5-12H2,1H3,(H2,14,15,16)
InChIKeyIMFLMKNFAFVQBC-UHFFFAOYSA-N
MW242.43 g/mol
LogP3.39
Rot. Bonds10

About 1-nonyl-3-prop-2-enylthiourea

1-nonyl-3-prop-2-enylthiourea (PubChem CID 19651132) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 1-nonyl-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-nonyl-3-prop-2-enylthiourea
PubChem CID19651132
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name1-nonyl-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCCCCCCCCC
InChIInChI=1S/C13H26N2S/c1-3-5-6-7-8-9-10-12-15-13(16)14-11-4-2/h4H,2-3,5-12H2,1H3,(H2,14,15,16)
InChIKeyIMFLMKNFAFVQBC-UHFFFAOYSA-N
XLogP3.39
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 53.39
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-nonyl-3-prop-2-enylthiourea?
The IUPAC name of 1-nonyl-3-prop-2-enylthiourea (CID 19651132) is 1-nonyl-3-prop-2-enylthiourea.
What is the SMILES notation for 1-nonyl-3-prop-2-enylthiourea?
The canonical SMILES for 1-nonyl-3-prop-2-enylthiourea is C=CCNC(=S)NCCCCCCCCC.
What is the InChIKey of 1-nonyl-3-prop-2-enylthiourea?
The InChIKey is IMFLMKNFAFVQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-3-5-6-7-8-9-10-12-15-13(16)14-11-4-2/h4H,2-3,5-12H2,1H3,(H2,14,15,16).
What are the key properties of 1-nonyl-3-prop-2-enylthiourea?
1-nonyl-3-prop-2-enylthiourea has a molecular weight of 242.43 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nonyl-3-prop-2-enylthiourea is sourced from PubChem (CID 19651132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).