1-amino-3-(2,3-dimethylcyclohexyl)thiourea

C9H19N3S — CID 3407485

IUPAC1-amino-3-(2,3-dimethylcyclohexyl)thiourea
SMILESCC1CCCC(NC(=S)NN)C1C
InChIInChI=1S/C9H19N3S/c1-6-4-3-5-8(7(6)2)11-9(13)12-10/h6-8H,3-5,10H2,1-2H3,(H2,11,12,13)
InChIKeyCWRNCGLPEHAFHA-UHFFFAOYSA-N
MW201.34 g/mol
LogP1.15
Rot. Bonds1

About 1-amino-3-(2,3-dimethylcyclohexyl)thiourea

1-amino-3-(2,3-dimethylcyclohexyl)thiourea (PubChem CID 3407485) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is 1-amino-3-(2,3-dimethylcyclohexyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(2,3-dimethylcyclohexyl)thiourea
PubChem CID3407485
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC Name1-amino-3-(2,3-dimethylcyclohexyl)thiourea
SMILESCC1CCCC(NC(=S)NN)C1C
InChIInChI=1S/C9H19N3S/c1-6-4-3-5-8(7(6)2)11-9(13)12-10/h6-8H,3-5,10H2,1-2H3,(H2,11,12,13)
InChIKeyCWRNCGLPEHAFHA-UHFFFAOYSA-N
XLogP1.15
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 51.15
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-(2,3-dimethylcyclohexyl)thiourea?
The IUPAC name of 1-amino-3-(2,3-dimethylcyclohexyl)thiourea (CID 3407485) is 1-amino-3-(2,3-dimethylcyclohexyl)thiourea.
What is the SMILES notation for 1-amino-3-(2,3-dimethylcyclohexyl)thiourea?
The canonical SMILES for 1-amino-3-(2,3-dimethylcyclohexyl)thiourea is CC1CCCC(NC(=S)NN)C1C.
What is the InChIKey of 1-amino-3-(2,3-dimethylcyclohexyl)thiourea?
The InChIKey is CWRNCGLPEHAFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S/c1-6-4-3-5-8(7(6)2)11-9(13)12-10/h6-8H,3-5,10H2,1-2H3,(H2,11,12,13).
What are the key properties of 1-amino-3-(2,3-dimethylcyclohexyl)thiourea?
1-amino-3-(2,3-dimethylcyclohexyl)thiourea has a molecular weight of 201.34 g/mol, XLogP of 1.15, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2,3-dimethylcyclohexyl)thiourea is sourced from PubChem (CID 3407485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).