1-methyl-3-[(E)-(2-methylcyclohexylidene)amino]thiourea

C9H17N3S — CID 6024955

IUPAC1-methyl-3-[(E)-(2-methylcyclohexylidene)amino]thiourea
SMILESCNC(=S)N/N=C1\CCCCC1C
InChIInChI=1S/C9H17N3S/c1-7-5-3-4-6-8(7)11-12-9(13)10-2/h7H,3-6H2,1-2H3,(H2,10,12,13)/b11-8+
InChIKeyXSCDRQZVOANZMX-DHZHZOJOSA-N
MW199.32 g/mol
LogP1.65
Rot. Bonds1

About 1-methyl-3-[(E)-(2-methylcyclohexylidene)amino]thiourea

1-methyl-3-[(E)-(2-methylcyclohexylidene)amino]thiourea (PubChem CID 6024955) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 1-methyl-3-[(E)-(2-methylcyclohexylidene)amino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(E)-(2-methylcyclohexylidene)amino]thiourea
PubChem CID6024955
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name1-methyl-3-[(E)-(2-methylcyclohexylidene)amino]thiourea
SMILESCNC(=S)N/N=C1\CCCCC1C
InChIInChI=1S/C9H17N3S/c1-7-5-3-4-6-8(7)11-12-9(13)10-2/h7H,3-6H2,1-2H3,(H2,10,12,13)/b11-8+
InChIKeyXSCDRQZVOANZMX-DHZHZOJOSA-N
XLogP1.65
TPSA36.42 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 ≤ 51.65
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 1-methyl-3-[(E)-(2-methylcyclohexylidene)amino]thiourea?
The IUPAC name of 1-methyl-3-[(E)-(2-methylcyclohexylidene)amino]thiourea (CID 6024955) is 1-methyl-3-[(E)-(2-methylcyclohexylidene)amino]thiourea.
What is the SMILES notation for 1-methyl-3-[(E)-(2-methylcyclohexylidene)amino]thiourea?
The canonical SMILES for 1-methyl-3-[(E)-(2-methylcyclohexylidene)amino]thiourea is CNC(=S)N/N=C1\CCCCC1C.
What is the InChIKey of 1-methyl-3-[(E)-(2-methylcyclohexylidene)amino]thiourea?
The InChIKey is XSCDRQZVOANZMX-DHZHZOJOSA-N. The full InChI is InChI=1S/C9H17N3S/c1-7-5-3-4-6-8(7)11-12-9(13)10-2/h7H,3-6H2,1-2H3,(H2,10,12,13)/b11-8+.
What are the key properties of 1-methyl-3-[(E)-(2-methylcyclohexylidene)amino]thiourea?
1-methyl-3-[(E)-(2-methylcyclohexylidene)amino]thiourea has a molecular weight of 199.32 g/mol, XLogP of 1.65, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(E)-(2-methylcyclohexylidene)amino]thiourea is sourced from PubChem (CID 6024955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).