3-amino-1-(cyclohexylmethyl)-1-methylthiourea

C9H19N3S — CID 58202194

IUPAC3-amino-1-(cyclohexylmethyl)-1-methylthiourea
SMILESCN(CC1CCCCC1)C(=S)NN
InChIInChI=1S/C9H19N3S/c1-12(9(13)11-10)7-8-5-3-2-4-6-8/h8H,2-7,10H2,1H3,(H,11,13)
InChIKeyIHPVIFVPYCUXOD-UHFFFAOYSA-N
MW201.34 g/mol
LogP1.25
Rot. Bonds2

About 3-amino-1-(cyclohexylmethyl)-1-methylthiourea

3-amino-1-(cyclohexylmethyl)-1-methylthiourea (PubChem CID 58202194) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is 3-amino-1-(cyclohexylmethyl)-1-methylthiourea.

Molecular Properties

Compound Name3-amino-1-(cyclohexylmethyl)-1-methylthiourea
PubChem CID58202194
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC Name3-amino-1-(cyclohexylmethyl)-1-methylthiourea
SMILESCN(CC1CCCCC1)C(=S)NN
InChIInChI=1S/C9H19N3S/c1-12(9(13)11-10)7-8-5-3-2-4-6-8/h8H,2-7,10H2,1H3,(H,11,13)
InChIKeyIHPVIFVPYCUXOD-UHFFFAOYSA-N
XLogP1.25
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 51.25
H-Bond Donors ≤ 52
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 3-amino-1-(cyclohexylmethyl)-1-methylthiourea?
The IUPAC name of 3-amino-1-(cyclohexylmethyl)-1-methylthiourea (CID 58202194) is 3-amino-1-(cyclohexylmethyl)-1-methylthiourea.
What is the SMILES notation for 3-amino-1-(cyclohexylmethyl)-1-methylthiourea?
The canonical SMILES for 3-amino-1-(cyclohexylmethyl)-1-methylthiourea is CN(CC1CCCCC1)C(=S)NN.
What is the InChIKey of 3-amino-1-(cyclohexylmethyl)-1-methylthiourea?
The InChIKey is IHPVIFVPYCUXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S/c1-12(9(13)11-10)7-8-5-3-2-4-6-8/h8H,2-7,10H2,1H3,(H,11,13).
What are the key properties of 3-amino-1-(cyclohexylmethyl)-1-methylthiourea?
3-amino-1-(cyclohexylmethyl)-1-methylthiourea has a molecular weight of 201.34 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(cyclohexylmethyl)-1-methylthiourea is sourced from PubChem (CID 58202194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).