(5-amino-1,3,3-trimethylcyclohexyl)methylthiourea

C11H23N3S — CID 118643229

IUPAC(5-amino-1,3,3-trimethylcyclohexyl)methylthiourea
SMILESCC1(C)CC(N)CC(C)(CNC(N)=S)C1
InChIInChI=1S/C11H23N3S/c1-10(2)4-8(12)5-11(3,6-10)7-14-9(13)15/h8H,4-7,12H2,1-3H3,(H3,13,14,15)
InChIKeyJHYWMEFBXOBOQO-UHFFFAOYSA-N
MW229.39 g/mol
LogP1.36
Rot. Bonds2

About (5-amino-1,3,3-trimethylcyclohexyl)methylthiourea

(5-amino-1,3,3-trimethylcyclohexyl)methylthiourea (PubChem CID 118643229) has the molecular formula C11H23N3S and a molecular weight of 229.39 g/mol. Its IUPAC name is (5-amino-1,3,3-trimethylcyclohexyl)methylthiourea.

Molecular Properties

Compound Name(5-amino-1,3,3-trimethylcyclohexyl)methylthiourea
PubChem CID118643229
Molecular FormulaC11H23N3S
Molecular Weight229.39 g/mol
Exact Mass229.16
IUPAC Name(5-amino-1,3,3-trimethylcyclohexyl)methylthiourea
SMILESCC1(C)CC(N)CC(C)(CNC(N)=S)C1
InChIInChI=1S/C11H23N3S/c1-10(2)4-8(12)5-11(3,6-10)7-14-9(13)15/h8H,4-7,12H2,1-3H3,(H3,13,14,15)
InChIKeyJHYWMEFBXOBOQO-UHFFFAOYSA-N
XLogP1.36
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5-amino-1,3,3-trimethylcyclohexyl)methylthiourea 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 (5-amino-1,3,3-trimethylcyclohexyl)methylthiourea?
The IUPAC name of (5-amino-1,3,3-trimethylcyclohexyl)methylthiourea (CID 118643229) is (5-amino-1,3,3-trimethylcyclohexyl)methylthiourea.
What is the SMILES notation for (5-amino-1,3,3-trimethylcyclohexyl)methylthiourea?
The canonical SMILES for (5-amino-1,3,3-trimethylcyclohexyl)methylthiourea is CC1(C)CC(N)CC(C)(CNC(N)=S)C1.
What is the InChIKey of (5-amino-1,3,3-trimethylcyclohexyl)methylthiourea?
The InChIKey is JHYWMEFBXOBOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3S/c1-10(2)4-8(12)5-11(3,6-10)7-14-9(13)15/h8H,4-7,12H2,1-3H3,(H3,13,14,15).
What are the key properties of (5-amino-1,3,3-trimethylcyclohexyl)methylthiourea?
(5-amino-1,3,3-trimethylcyclohexyl)methylthiourea has a molecular weight of 229.39 g/mol, XLogP of 1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1,3,3-trimethylcyclohexyl)methylthiourea is sourced from PubChem (CID 118643229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).