ethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-[(Z,3E)-3-prop-2-enylidenehept-4-en-2-yl]thiourea

C21H34N2S — CID 142253618

IUPACethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-[(Z,3E)-3-prop-2-enylidenehept-4-en-2-yl]thiourea
SMILESC=C/C=C(\C=C/CC)NC(=S)NC(C)C(/C=C\CC)=C/C=C.CC
InChIInChI=1S/C19H28N2S.C2H6/c1-6-10-14-17(12-8-3)16(5)20-19(22)21-18(13-9-4)15-11-7-2;1-2/h8-16H,3-4,6-7H2,1-2,5H3,(H2,20,21,22);1-2H3/b14-10-,15-11-,17-12+,18-13+;
InChIKeyLWJYTDBAVQLYKK-HBHUVLLESA-N
MW346.58 g/mol
LogP5.98
Rot. Bonds9

About ethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-[(Z,3E)-3-prop-2-enylidenehept-4-en-2-yl]thiourea

ethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-[(Z,3E)-3-prop-2-enylidenehept-4-en-2-yl]thiourea (PubChem CID 142253618) has the molecular formula C21H34N2S and a molecular weight of 346.58 g/mol. Its IUPAC name is ethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-[(Z,3E)-3-prop-2-enylidenehept-4-en-2-yl]thiourea.

Molecular Properties

Compound Nameethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-[(Z,3E)-3-prop-2-enylidenehept-4-en-2-yl]thiourea
PubChem CID142253618
Molecular FormulaC21H34N2S
Molecular Weight346.58 g/mol
Exact Mass346.24
IUPAC Nameethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-[(Z,3E)-3-prop-2-enylidenehept-4-en-2-yl]thiourea
SMILESC=C/C=C(\C=C/CC)NC(=S)NC(C)C(/C=C\CC)=C/C=C.CC
InChIInChI=1S/C19H28N2S.C2H6/c1-6-10-14-17(12-8-3)16(5)20-19(22)21-18(13-9-4)15-11-7-2;1-2/h8-16H,3-4,6-7H2,1-2,5H3,(H2,20,21,22);1-2H3/b14-10-,15-11-,17-12+,18-13+;
InChIKeyLWJYTDBAVQLYKK-HBHUVLLESA-N
XLogP5.98
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.58
LogP ≤ 55.98
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

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CID 131977805
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CID 134557949
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Frequently Asked Questions

What is the IUPAC name of ethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-[(Z,3E)-3-prop-2-enylidenehept-4-en-2-yl]thiourea?
The IUPAC name of 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) is ethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-[(Z,3E)-3-prop-2-enylidenehept-4-en-2-yl]thiourea.
What is the SMILES notation for ethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-[(Z,3E)-3-prop-2-enylidenehept-4-en-2-yl]thiourea?
The canonical SMILES for ethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-[(Z,3E)-3-prop-2-enylidenehept-4-en-2-yl]thiourea is C=C/C=C(\C=C/CC)NC(=S)NC(C)C(/C=C\CC)=C/C=C.CC.
What is the InChIKey of ethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-[(Z,3E)-3-prop-2-enylidenehept-4-en-2-yl]thiourea?
The InChIKey is LWJYTDBAVQLYKK-HBHUVLLESA-N. The full InChI is InChI=1S/C19H28N2S.C2H6/c1-6-10-14-17(12-8-3)16(5)20-19(22)21-18(13-9-4)15-11-7-2;1-2/h8-16H,3-4,6-7H2,1-2,5H3,(H2,20,21,22);1-2H3/b14-10-,15-11-,17-12+,18-13+;.
What are the key properties of ethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-[(Z,3E)-3-prop-2-enylidenehept-4-en-2-yl]thiourea?
ethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-[(Z,3E)-3-prop-2-enylidenehept-4-en-2-yl]thiourea has a molecular weight of 346.58 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-[(Z,3E)-3-prop-2-enylidenehept-4-en-2-yl]thiourea is sourced from PubChem (CID 142253618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).