1-prop-2-enyl-3-(3,3,5-trimethylcyclohexyl)thiourea

C13H24N2S — CID 19652670

IUPAC1-prop-2-enyl-3-(3,3,5-trimethylcyclohexyl)thiourea
SMILESC=CCNC(=S)NC1CC(C)CC(C)(C)C1
InChIInChI=1S/C13H24N2S/c1-5-6-14-12(16)15-11-7-10(2)8-13(3,4)9-11/h5,10-11H,1,6-9H2,2-4H3,(H2,14,15,16)
InChIKeyMLUKZNNXFUJKSE-UHFFFAOYSA-N
MW240.42 g/mol
LogP2.85
Rot. Bonds3

About 1-prop-2-enyl-3-(3,3,5-trimethylcyclohexyl)thiourea

1-prop-2-enyl-3-(3,3,5-trimethylcyclohexyl)thiourea (PubChem CID 19652670) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 1-prop-2-enyl-3-(3,3,5-trimethylcyclohexyl)thiourea.

Molecular Properties

Compound Name1-prop-2-enyl-3-(3,3,5-trimethylcyclohexyl)thiourea
PubChem CID19652670
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name1-prop-2-enyl-3-(3,3,5-trimethylcyclohexyl)thiourea
SMILESC=CCNC(=S)NC1CC(C)CC(C)(C)C1
InChIInChI=1S/C13H24N2S/c1-5-6-14-12(16)15-11-7-10(2)8-13(3,4)9-11/h5,10-11H,1,6-9H2,2-4H3,(H2,14,15,16)
InChIKeyMLUKZNNXFUJKSE-UHFFFAOYSA-N
XLogP2.85
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
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-prop-2-enyl-3-(3,3,5-trimethylcyclohexyl)thiourea 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

N,N-dimethyl-N'-(3,3,5-trimethylcyclohexyl)thiourea
CID 2731053
1-(2-Ethylhexyl)-3-prop-2-enylthiourea
CID 19651771
1-[(Carbamothioylamino)methyl]-3-(3,3,5-trimethylcyclohexyl)thiourea
CID 89806562
(5-Amino-1,3,3-trimethylcyclohexyl)methylthiourea
CID 118643229
1-(2-Ethyl-6-methylcyclohexyl)-3-(2-methylprop-2-enyl)thiourea
CID 141539816
1-(2,6-Dimethylcyclohexyl)-3-(2-methylprop-2-enyl)thiourea
CID 141539836
1-(2,6-Dimethylcyclohexyl)-3-prop-2-enylthiourea
CID 141539900
[3-[[[(E)-1-aminoprop-1-enyl]amino]methyl]-3-ethyl-5,5-dimethylcyclohexyl]thiourea
CID 144696344
(3,3,5-Trimethylcyclohexyl)thiourea
CID 153717016
[(Cyclohexylmethyl)amino](prop-2-enylamino)methane-1-thione
CID 4372536
(Prop-2-enylamino)(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)methane-1-thion e
CID 4487876
[(3,5-Dimethyladamantanyl)amino](prop-2-enylamino)methane-1-thione
CID 5095314

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-3-(3,3,5-trimethylcyclohexyl)thiourea?
The IUPAC name of 1-prop-2-enyl-3-(3,3,5-trimethylcyclohexyl)thiourea (CID 19652670) is 1-prop-2-enyl-3-(3,3,5-trimethylcyclohexyl)thiourea.
What is the SMILES notation for 1-prop-2-enyl-3-(3,3,5-trimethylcyclohexyl)thiourea?
The canonical SMILES for 1-prop-2-enyl-3-(3,3,5-trimethylcyclohexyl)thiourea is C=CCNC(=S)NC1CC(C)CC(C)(C)C1.
What is the InChIKey of 1-prop-2-enyl-3-(3,3,5-trimethylcyclohexyl)thiourea?
The InChIKey is MLUKZNNXFUJKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-5-6-14-12(16)15-11-7-10(2)8-13(3,4)9-11/h5,10-11H,1,6-9H2,2-4H3,(H2,14,15,16).
What are the key properties of 1-prop-2-enyl-3-(3,3,5-trimethylcyclohexyl)thiourea?
1-prop-2-enyl-3-(3,3,5-trimethylcyclohexyl)thiourea has a molecular weight of 240.42 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-3-(3,3,5-trimethylcyclohexyl)thiourea is sourced from PubChem (CID 19652670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).