1-tert-butyl-3-[(3Z)-3-ethenylhexa-3,5-dienyl]thiourea

C13H22N2S — CID 142317447

IUPAC1-tert-butyl-3-[(3Z)-3-ethenylhexa-3,5-dienyl]thiourea
SMILESC=C/C=C(\C=C)CCNC(=S)NC(C)(C)C
InChIInChI=1S/C13H22N2S/c1-6-8-11(7-2)9-10-14-12(16)15-13(3,4)5/h6-8H,1-2,9-10H2,3-5H3,(H2,14,15,16)/b11-8+
InChIKeyAMGNZPHRYYIPHY-DHZHZOJOSA-N
MW238.40 g/mol
LogP2.94
Rot. Bonds5

About 1-tert-butyl-3-[(3Z)-3-ethenylhexa-3,5-dienyl]thiourea

1-tert-butyl-3-[(3Z)-3-ethenylhexa-3,5-dienyl]thiourea (PubChem CID 142317447) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 1-tert-butyl-3-[(3Z)-3-ethenylhexa-3,5-dienyl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(3Z)-3-ethenylhexa-3,5-dienyl]thiourea
PubChem CID142317447
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name1-tert-butyl-3-[(3Z)-3-ethenylhexa-3,5-dienyl]thiourea
SMILESC=C/C=C(\C=C)CCNC(=S)NC(C)(C)C
InChIInChI=1S/C13H22N2S/c1-6-8-11(7-2)9-10-14-12(16)15-13(3,4)5/h6-8H,1-2,9-10H2,3-5H3,(H2,14,15,16)/b11-8+
InChIKeyAMGNZPHRYYIPHY-DHZHZOJOSA-N
XLogP2.94
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-t-Butyl-3-(cyclohex-3-en-1-yl)thiourea
CID 156612512
1-tert-butyl-3-[(E)-4-methylpent-2-enyl]thiourea
CID 21027112
1-methyl-3-[(3E,5Z)-octa-3,5,7-trienyl]thiourea
CID 59960034
[(E)-hept-5-en-2-yl]thiourea
CID 87993449
4-[(2Z)-2-(2-methylprop-1-enyl)penta-2,4-dienyl]-1,3-dihydroimidazole-2-thione
CID 89317928
1-(Cyclohexa-1,3-dien-1-ylmethyl)-3-ethylthiourea
CID 89386206
1-Methyl-3-(2-methyl-4-methylidenehept-5-enyl)thiourea
CID 90889667
1-Methyl-3-(2-methylidenepent-3-enyl)thiourea
CID 123490363
1-Methyl-3-(4-methylhepta-2,4-dienyl)thiourea
CID 123980171
ethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-[(Z,3E)-3-prop-2-enylidenehept-4-en-2-yl]thiourea
CID 142253618
1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-methylthiourea
CID 142873058
[(Z)-4-(5-propan-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)but-3-enyl]thiourea
CID 143969045

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(3Z)-3-ethenylhexa-3,5-dienyl]thiourea?
The IUPAC name of 1-tert-butyl-3-[(3Z)-3-ethenylhexa-3,5-dienyl]thiourea (CID 142317447) is 1-tert-butyl-3-[(3Z)-3-ethenylhexa-3,5-dienyl]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(3Z)-3-ethenylhexa-3,5-dienyl]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(3Z)-3-ethenylhexa-3,5-dienyl]thiourea is C=C/C=C(\C=C)CCNC(=S)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[(3Z)-3-ethenylhexa-3,5-dienyl]thiourea?
The InChIKey is AMGNZPHRYYIPHY-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H22N2S/c1-6-8-11(7-2)9-10-14-12(16)15-13(3,4)5/h6-8H,1-2,9-10H2,3-5H3,(H2,14,15,16)/b11-8+.
What are the key properties of 1-tert-butyl-3-[(3Z)-3-ethenylhexa-3,5-dienyl]thiourea?
1-tert-butyl-3-[(3Z)-3-ethenylhexa-3,5-dienyl]thiourea has a molecular weight of 238.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(3Z)-3-ethenylhexa-3,5-dienyl]thiourea is sourced from PubChem (CID 142317447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).