1-(cyclohex-3-en-1-ylmethylideneamino)-3-propan-2-ylthiourea

C11H19N3S — CID 3609168

IUPAC1-(cyclohex-3-en-1-ylmethylideneamino)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NN=CC1CC=CCC1
InChIInChI=1S/C11H19N3S/c1-9(2)13-11(15)14-12-8-10-6-4-3-5-7-10/h3-4,8-10H,5-7H2,1-2H3,(H2,13,14,15)
InChIKeyVGGXXGXEAMUKMH-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.20
Rot. Bonds3

About 1-(cyclohex-3-en-1-ylmethylideneamino)-3-propan-2-ylthiourea

1-(cyclohex-3-en-1-ylmethylideneamino)-3-propan-2-ylthiourea (PubChem CID 3609168) has the molecular formula C11H19N3S and a molecular weight of 225.36 g/mol. Its IUPAC name is 1-(cyclohex-3-en-1-ylmethylideneamino)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(cyclohex-3-en-1-ylmethylideneamino)-3-propan-2-ylthiourea
PubChem CID3609168
Molecular FormulaC11H19N3S
Molecular Weight225.36 g/mol
Exact Mass225.13
IUPAC Name1-(cyclohex-3-en-1-ylmethylideneamino)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NN=CC1CC=CCC1
InChIInChI=1S/C11H19N3S/c1-9(2)13-11(15)14-12-8-10-6-4-3-5-7-10/h3-4,8-10H,5-7H2,1-2H3,(H2,13,14,15)
InChIKeyVGGXXGXEAMUKMH-UHFFFAOYSA-N
XLogP2.20
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(cyclohex-3-en-1-ylmethylideneamino)-3-propan-2-ylthiourea?
The IUPAC name of 1-(cyclohex-3-en-1-ylmethylideneamino)-3-propan-2-ylthiourea (CID 3609168) is 1-(cyclohex-3-en-1-ylmethylideneamino)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(cyclohex-3-en-1-ylmethylideneamino)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(cyclohex-3-en-1-ylmethylideneamino)-3-propan-2-ylthiourea is CC(C)NC(=S)NN=CC1CC=CCC1.
What is the InChIKey of 1-(cyclohex-3-en-1-ylmethylideneamino)-3-propan-2-ylthiourea?
The InChIKey is VGGXXGXEAMUKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S/c1-9(2)13-11(15)14-12-8-10-6-4-3-5-7-10/h3-4,8-10H,5-7H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-(cyclohex-3-en-1-ylmethylideneamino)-3-propan-2-ylthiourea?
1-(cyclohex-3-en-1-ylmethylideneamino)-3-propan-2-ylthiourea has a molecular weight of 225.36 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohex-3-en-1-ylmethylideneamino)-3-propan-2-ylthiourea is sourced from PubChem (CID 3609168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).