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

C10H21N3S — CID 86221805

IUPAC1-amino-3-(3,3,5-trimethylcyclohexyl)thiourea
SMILESCC1CC(NC(=S)NN)CC(C)(C)C1
InChIInChI=1S/C10H21N3S/c1-7-4-8(12-9(14)13-11)6-10(2,3)5-7/h7-8H,4-6,11H2,1-3H3,(H2,12,13,14)
InChIKeyWZLUVQVJIXQDRL-UHFFFAOYSA-N
MW215.37 g/mol
LogP1.54
Rot. Bonds1

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

1-amino-3-(3,3,5-trimethylcyclohexyl)thiourea (PubChem CID 86221805) has the molecular formula C10H21N3S and a molecular weight of 215.37 g/mol. Its IUPAC name is 1-amino-3-(3,3,5-trimethylcyclohexyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(3,3,5-trimethylcyclohexyl)thiourea
PubChem CID86221805
Molecular FormulaC10H21N3S
Molecular Weight215.37 g/mol
Exact Mass215.15
IUPAC Name1-amino-3-(3,3,5-trimethylcyclohexyl)thiourea
SMILESCC1CC(NC(=S)NN)CC(C)(C)C1
InChIInChI=1S/C10H21N3S/c1-7-4-8(12-9(14)13-11)6-10(2,3)5-7/h7-8H,4-6,11H2,1-3H3,(H2,12,13,14)
InChIKeyWZLUVQVJIXQDRL-UHFFFAOYSA-N
XLogP1.54
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.37
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3,3,5-trimethylcyclohexyl)thiourea?
The IUPAC name of 1-amino-3-(3,3,5-trimethylcyclohexyl)thiourea (CID 86221805) is 1-amino-3-(3,3,5-trimethylcyclohexyl)thiourea.
What is the SMILES notation for 1-amino-3-(3,3,5-trimethylcyclohexyl)thiourea?
The canonical SMILES for 1-amino-3-(3,3,5-trimethylcyclohexyl)thiourea is CC1CC(NC(=S)NN)CC(C)(C)C1.
What is the InChIKey of 1-amino-3-(3,3,5-trimethylcyclohexyl)thiourea?
The InChIKey is WZLUVQVJIXQDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3S/c1-7-4-8(12-9(14)13-11)6-10(2,3)5-7/h7-8H,4-6,11H2,1-3H3,(H2,12,13,14).
What are the key properties of 1-amino-3-(3,3,5-trimethylcyclohexyl)thiourea?
1-amino-3-(3,3,5-trimethylcyclohexyl)thiourea has a molecular weight of 215.37 g/mol, XLogP of 1.54, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3,3,5-trimethylcyclohexyl)thiourea is sourced from PubChem (CID 86221805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).