[(4,4-dimethylcyclohexylidene)amino]thiourea

C9H17N3S — CID 3547965

IUPAC[(4,4-dimethylcyclohexylidene)amino]thiourea
SMILESCC1(C)CCC(=NNC(N)=S)CC1
InChIInChI=1S/C9H17N3S/c1-9(2)5-3-7(4-6-9)11-12-8(10)13/h3-6H2,1-2H3,(H3,10,12,13)
InChIKeyUDZBZKJRGWFBEM-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.78
Rot. Bonds1

About [(4,4-dimethylcyclohexylidene)amino]thiourea

[(4,4-dimethylcyclohexylidene)amino]thiourea (PubChem CID 3547965) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is [(4,4-dimethylcyclohexylidene)amino]thiourea.

Molecular Properties

Compound Name[(4,4-dimethylcyclohexylidene)amino]thiourea
PubChem CID3547965
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name[(4,4-dimethylcyclohexylidene)amino]thiourea
SMILESCC1(C)CCC(=NNC(N)=S)CC1
InChIInChI=1S/C9H17N3S/c1-9(2)5-3-7(4-6-9)11-12-8(10)13/h3-6H2,1-2H3,(H3,10,12,13)
InChIKeyUDZBZKJRGWFBEM-UHFFFAOYSA-N
XLogP1.78
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 [(4,4-dimethylcyclohexylidene)amino]thiourea?
The IUPAC name of [(4,4-dimethylcyclohexylidene)amino]thiourea (CID 3547965) is [(4,4-dimethylcyclohexylidene)amino]thiourea.
What is the SMILES notation for [(4,4-dimethylcyclohexylidene)amino]thiourea?
The canonical SMILES for [(4,4-dimethylcyclohexylidene)amino]thiourea is CC1(C)CCC(=NNC(N)=S)CC1.
What is the InChIKey of [(4,4-dimethylcyclohexylidene)amino]thiourea?
The InChIKey is UDZBZKJRGWFBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-9(2)5-3-7(4-6-9)11-12-8(10)13/h3-6H2,1-2H3,(H3,10,12,13).
What are the key properties of [(4,4-dimethylcyclohexylidene)amino]thiourea?
[(4,4-dimethylcyclohexylidene)amino]thiourea has a molecular weight of 199.32 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4,4-dimethylcyclohexylidene)amino]thiourea is sourced from PubChem (CID 3547965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).