1-non-2-enyl-1-propan-2-ylthiourea

C13H26N2S — CID 165175590

IUPAC1-non-2-enyl-1-propan-2-ylthiourea
SMILESCCCCCCC=CCN(C(N)=S)C(C)C
InChIInChI=1S/C13H26N2S/c1-4-5-6-7-8-9-10-11-15(12(2)3)13(14)16/h9-10,12H,4-8,11H2,1-3H3,(H2,14,16)
InChIKeyFKFOVXAAKOGGBM-UHFFFAOYSA-N
MW242.43 g/mol
LogP3.47
Rot. Bonds8

About 1-non-2-enyl-1-propan-2-ylthiourea

1-non-2-enyl-1-propan-2-ylthiourea (PubChem CID 165175590) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 1-non-2-enyl-1-propan-2-ylthiourea.

Molecular Properties

Compound Name1-non-2-enyl-1-propan-2-ylthiourea
PubChem CID165175590
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name1-non-2-enyl-1-propan-2-ylthiourea
SMILESCCCCCCC=CCN(C(N)=S)C(C)C
InChIInChI=1S/C13H26N2S/c1-4-5-6-7-8-9-10-11-15(12(2)3)13(14)16/h9-10,12H,4-8,11H2,1-3H3,(H2,14,16)
InChIKeyFKFOVXAAKOGGBM-UHFFFAOYSA-N
XLogP3.47
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
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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Related Compounds

1-Ethyl-1-hex-2-enylthiourea
CID 165175591
Non-2-enylthiourea
CID 165175598

Frequently Asked Questions

What is the IUPAC name of 1-non-2-enyl-1-propan-2-ylthiourea?
The IUPAC name of 1-non-2-enyl-1-propan-2-ylthiourea (CID 165175590) is 1-non-2-enyl-1-propan-2-ylthiourea.
What is the SMILES notation for 1-non-2-enyl-1-propan-2-ylthiourea?
The canonical SMILES for 1-non-2-enyl-1-propan-2-ylthiourea is CCCCCCC=CCN(C(N)=S)C(C)C.
What is the InChIKey of 1-non-2-enyl-1-propan-2-ylthiourea?
The InChIKey is FKFOVXAAKOGGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-4-5-6-7-8-9-10-11-15(12(2)3)13(14)16/h9-10,12H,4-8,11H2,1-3H3,(H2,14,16).
What are the key properties of 1-non-2-enyl-1-propan-2-ylthiourea?
1-non-2-enyl-1-propan-2-ylthiourea has a molecular weight of 242.43 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-non-2-enyl-1-propan-2-ylthiourea is sourced from PubChem (CID 165175590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).