[(E)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea

C11H21N3S — CID 86572564

IUPAC[(E)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea
SMILESCC(C)[C@@H]1CC[C@@H](C)C/C1=N\NC(N)=S
InChIInChI=1S/C11H21N3S/c1-7(2)9-5-4-8(3)6-10(9)13-14-11(12)15/h7-9H,4-6H2,1-3H3,(H3,12,14,15)/b13-10+/t8-,9+/m1/s1
InChIKeyODKCPCNLPOUMDZ-HJFHCXLVSA-N
MW227.38 g/mol
LogP2.27
Rot. Bonds2

About [(E)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea

[(E)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea (PubChem CID 86572564) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is [(E)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea
PubChem CID86572564
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name[(E)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea
SMILESCC(C)[C@@H]1CC[C@@H](C)C/C1=N\NC(N)=S
InChIInChI=1S/C11H21N3S/c1-7(2)9-5-4-8(3)6-10(9)13-14-11(12)15/h7-9H,4-6H2,1-3H3,(H3,12,14,15)/b13-10+/t8-,9+/m1/s1
InChIKeyODKCPCNLPOUMDZ-HJFHCXLVSA-N
XLogP2.27
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 52.27
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 [(E)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea?
The IUPAC name of [(E)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea (CID 86572564) is [(E)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea.
What is the SMILES notation for [(E)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea?
The canonical SMILES for [(E)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea is CC(C)[C@@H]1CC[C@@H](C)C/C1=N\NC(N)=S.
What is the InChIKey of [(E)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea?
The InChIKey is ODKCPCNLPOUMDZ-HJFHCXLVSA-N. The full InChI is InChI=1S/C11H21N3S/c1-7(2)9-5-4-8(3)6-10(9)13-14-11(12)15/h7-9H,4-6H2,1-3H3,(H3,12,14,15)/b13-10+/t8-,9+/m1/s1.
What are the key properties of [(E)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea?
[(E)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea has a molecular weight of 227.38 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea is sourced from PubChem (CID 86572564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).