1-tert-butyl-3-cyclohex-3-en-1-ylthiourea

C11H20N2S — CID 156612512

IUPAC1-tert-butyl-3-cyclohex-3-en-1-ylthiourea
SMILESCC(C)(C)NC(=S)NC1CC=CCC1
InChIInChI=1S/C11H20N2S/c1-11(2,3)13-10(14)12-9-7-5-4-6-8-9/h4-5,9H,6-8H2,1-3H3,(H2,12,13,14)
InChIKeyHPQIEETXMRSFDW-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.36
Rot. Bonds1

About 1-tert-butyl-3-cyclohex-3-en-1-ylthiourea

1-tert-butyl-3-cyclohex-3-en-1-ylthiourea (PubChem CID 156612512) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 1-tert-butyl-3-cyclohex-3-en-1-ylthiourea.

Molecular Properties

Compound Name1-tert-butyl-3-cyclohex-3-en-1-ylthiourea
PubChem CID156612512
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name1-tert-butyl-3-cyclohex-3-en-1-ylthiourea
SMILESCC(C)(C)NC(=S)NC1CC=CCC1
InChIInChI=1S/C11H20N2S/c1-11(2,3)13-10(14)12-9-7-5-4-6-8-9/h4-5,9H,6-8H2,1-3H3,(H2,12,13,14)
InChIKeyHPQIEETXMRSFDW-UHFFFAOYSA-N
XLogP2.36
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N'-2-(1-cyclohexenyl)ethylthiourea
CID 3704223
N-(cyclohexen-3-yl)thiourea
CID 129794322
[(E)-hept-5-en-2-yl]thiourea
CID 87993449
1-(Cyclohexen-1-yl)ethylthiourea
CID 88084428
Cyclohex-3-en-1-ylthiourea
CID 89188284
[(1R)-cyclohex-2-en-1-yl]thiourea
CID 89510305
1-tert-butyl-3-[(3Z)-3-ethenylhexa-3,5-dienyl]thiourea
CID 142317447
Hept-5-en-2-ylthiourea
CID 154076217
1-[2-(Cyclohex-1-en-1-yl)ethyl]-3-cyclopropylthiourea
CID 4767374
1-[2-(Cyclohexen-1-yl)ethyl]-3-propylthiourea
CID 17268518
1-[2-(Cyclohexen-1-yl)ethyl]-3-propan-2-ylthiourea
CID 17276856
1-[2-(Cyclohexen-1-yl)ethyl]-3-ethylthiourea
CID 17382714

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-cyclohex-3-en-1-ylthiourea?
The IUPAC name of 1-tert-butyl-3-cyclohex-3-en-1-ylthiourea (CID 156612512) is 1-tert-butyl-3-cyclohex-3-en-1-ylthiourea.
What is the SMILES notation for 1-tert-butyl-3-cyclohex-3-en-1-ylthiourea?
The canonical SMILES for 1-tert-butyl-3-cyclohex-3-en-1-ylthiourea is CC(C)(C)NC(=S)NC1CC=CCC1.
What is the InChIKey of 1-tert-butyl-3-cyclohex-3-en-1-ylthiourea?
The InChIKey is HPQIEETXMRSFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-11(2,3)13-10(14)12-9-7-5-4-6-8-9/h4-5,9H,6-8H2,1-3H3,(H2,12,13,14).
What are the key properties of 1-tert-butyl-3-cyclohex-3-en-1-ylthiourea?
1-tert-butyl-3-cyclohex-3-en-1-ylthiourea has a molecular weight of 212.36 g/mol, XLogP of 2.36, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-cyclohex-3-en-1-ylthiourea is sourced from PubChem (CID 156612512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).