[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]thiourea

C14H23N3S — CID 3286029

IUPAC[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]thiourea
SMILESCC(C=CC1=C(C)CCCC1(C)C)=NNC(N)=S
InChIInChI=1S/C14H23N3S/c1-10-6-5-9-14(3,4)12(10)8-7-11(2)16-17-13(15)18/h7-8H,5-6,9H2,1-4H3,(H3,15,17,18)
InChIKeyHIWGVXBHBZVTTC-UHFFFAOYSA-N
MW265.43 g/mol
LogP3.28
Rot. Bonds3

About [4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]thiourea

[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]thiourea (PubChem CID 3286029) has the molecular formula C14H23N3S and a molecular weight of 265.43 g/mol. Its IUPAC name is [4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]thiourea.

Molecular Properties

Compound Name[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]thiourea
PubChem CID3286029
Molecular FormulaC14H23N3S
Molecular Weight265.43 g/mol
Exact Mass265.16
IUPAC Name[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]thiourea
SMILESCC(C=CC1=C(C)CCCC1(C)C)=NNC(N)=S
InChIInChI=1S/C14H23N3S/c1-10-6-5-9-14(3,4)12(10)8-7-11(2)16-17-13(15)18/h7-8H,5-6,9H2,1-4H3,(H3,15,17,18)
InChIKeyHIWGVXBHBZVTTC-UHFFFAOYSA-N
XLogP3.28
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.43
LogP ≤ 53.28
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-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]thiourea?
The IUPAC name of [4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]thiourea (CID 3286029) is [4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]thiourea.
What is the SMILES notation for [4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]thiourea?
The canonical SMILES for [4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]thiourea is CC(C=CC1=C(C)CCCC1(C)C)=NNC(N)=S.
What is the InChIKey of [4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]thiourea?
The InChIKey is HIWGVXBHBZVTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S/c1-10-6-5-9-14(3,4)12(10)8-7-11(2)16-17-13(15)18/h7-8H,5-6,9H2,1-4H3,(H3,15,17,18).
What are the key properties of [4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]thiourea?
[4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]thiourea has a molecular weight of 265.43 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylideneamino]thiourea is sourced from PubChem (CID 3286029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).