1-butan-2-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]thiourea

C11H18N2S — CID 142963951

IUPAC1-butan-2-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]thiourea
SMILESC=C/C=C(\C=C)NC(=S)NC(C)CC
InChIInChI=1S/C11H18N2S/c1-5-8-10(7-3)13-11(14)12-9(4)6-2/h5,7-9H,1,3,6H2,2,4H3,(H2,12,13,14)/b10-8+
InChIKeyCGWUFZGRKKKWRP-CSKARUKUSA-N
MW210.35 g/mol
LogP2.50
Rot. Bonds5

About 1-butan-2-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]thiourea

1-butan-2-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]thiourea (PubChem CID 142963951) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is 1-butan-2-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]thiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]thiourea
PubChem CID142963951
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Name1-butan-2-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]thiourea
SMILESC=C/C=C(\C=C)NC(=S)NC(C)CC
InChIInChI=1S/C11H18N2S/c1-5-8-10(7-3)13-11(14)12-9(4)6-2/h5,7-9H,1,3,6H2,2,4H3,(H2,12,13,14)/b10-8+
InChIKeyCGWUFZGRKKKWRP-CSKARUKUSA-N
XLogP2.50
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 52.50
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

4-[(E)-prop-1-enyl]-1,3-dihydroimidazole-2-thione
CID 91598375
4-Methyl-1,3-dihydro-1,3-diazonine-2-thione
CID 89752233
5-[(1Z)-buta-1,3-dienyl]-3-methyl-1H-imidazole-2-thione
CID 118121042
1-[(1E,3E)-3-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexa-1,3,5-trienyl]-3-methylthiourea
CID 130413327
6-(propan-2-ylamino)-1H-pyridine-2-thione
CID 139458752
1-(Cyclooctatetraenyl)-3-methylthiourea
CID 145414644
6-(propylamino)-1H-pyridine-2-thione
CID 167247451
ethane;[(3E)-hexa-1,3,5-trien-3-yl]thiourea
CID 177325754
1-Butan-2-yl-3-prop-2-enylthiourea
CID 18884816
1-Pentan-3-yl-3-prop-2-enylthiourea
CID 19652887
1-[(3E,5Z)-octa-1,3,5-trien-4-yl]-3-[(Z,3E)-3-prop-2-enylidenehept-4-en-2-yl]thiourea
CID 142253619
1-but-1-en-2-yl-1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-methylthiourea
CID 145401235

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]thiourea?
The IUPAC name of 1-butan-2-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]thiourea (CID 142963951) is 1-butan-2-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]thiourea.
What is the SMILES notation for 1-butan-2-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]thiourea?
The canonical SMILES for 1-butan-2-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]thiourea is C=C/C=C(\C=C)NC(=S)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]thiourea?
The InChIKey is CGWUFZGRKKKWRP-CSKARUKUSA-N. The full InChI is InChI=1S/C11H18N2S/c1-5-8-10(7-3)13-11(14)12-9(4)6-2/h5,7-9H,1,3,6H2,2,4H3,(H2,12,13,14)/b10-8+.
What are the key properties of 1-butan-2-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]thiourea?
1-butan-2-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]thiourea has a molecular weight of 210.35 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[(3E)-hexa-1,3,5-trien-3-yl]thiourea is sourced from PubChem (CID 142963951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).