1-(2-ethylhexyl)-3-prop-2-enylthiourea

C12H24N2S — CID 19651771

IUPAC1-(2-ethylhexyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCC(CC)CCCC
InChIInChI=1S/C12H24N2S/c1-4-7-8-11(6-3)10-14-12(15)13-9-5-2/h5,11H,2,4,6-10H2,1,3H3,(H2,13,14,15)
InChIKeyFQOAXRPQWJOPJI-UHFFFAOYSA-N
MW228.40 g/mol
LogP2.85
Rot. Bonds8

About 1-(2-ethylhexyl)-3-prop-2-enylthiourea

1-(2-ethylhexyl)-3-prop-2-enylthiourea (PubChem CID 19651771) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(2-ethylhexyl)-3-prop-2-enylthiourea
PubChem CID19651771
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name1-(2-ethylhexyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCC(CC)CCCC
InChIInChI=1S/C12H24N2S/c1-4-7-8-11(6-3)10-14-12(15)13-9-5-2/h5,11H,2,4,6-10H2,1,3H3,(H2,13,14,15)
InChIKeyFQOAXRPQWJOPJI-UHFFFAOYSA-N
XLogP2.85
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(2-ethylhexyl)-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

Related Compounds

Thiourea, N-octadecyl-N'-2-propen-1-yl-
CID 5075659
Allyl dodecyl thiourea
CID 3908364
1-Heptyl-3-prop-2-enylthiourea
CID 12796255
1-Octyl-3-prop-2-enylthiourea
CID 17276875
1-Pentyl-3-prop-2-enylthiourea
CID 19650720
N-Nonyl-N'-prop-2-en-1-ylthiourea
CID 19651132
N-Decyl-N'-prop-2-en-1-ylthiourea
CID 19651223
N-Prop-2-en-1-yl-N'-tridecylthiourea
CID 20322761
1-Prop-2-enyl-3-[2-(2,2,6,6-tetramethylpiperidin-4-yl)ethyl]thiourea
CID 21559353
1-(2,6-Dimethylcyclohexyl)-3-prop-2-enylthiourea
CID 141539900
1-[2-Methyl-5-(prop-2-enylcarbamothioylamino)pentyl]-3-prop-2-enylthiourea
CID 155773832
1-Methyl-3-(4-propylhept-6-enyl)thiourea
CID 163382602

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(2-ethylhexyl)-3-prop-2-enylthiourea (CID 19651771) is 1-(2-ethylhexyl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(2-ethylhexyl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(2-ethylhexyl)-3-prop-2-enylthiourea is C=CCNC(=S)NCC(CC)CCCC.
What is the InChIKey of 1-(2-ethylhexyl)-3-prop-2-enylthiourea?
The InChIKey is FQOAXRPQWJOPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c1-4-7-8-11(6-3)10-14-12(15)13-9-5-2/h5,11H,2,4,6-10H2,1,3H3,(H2,13,14,15).
What are the key properties of 1-(2-ethylhexyl)-3-prop-2-enylthiourea?
1-(2-ethylhexyl)-3-prop-2-enylthiourea has a molecular weight of 228.40 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-3-prop-2-enylthiourea is sourced from PubChem (CID 19651771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).