[(Z)-4-(5-propan-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)but-3-enyl]thiourea

C15H20N2S — CID 143969045

IUPAC[(Z)-4-(5-propan-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)but-3-enyl]thiourea
SMILESCC(C)C1=CC=C=C(/C=C\CCNC(N)=S)C=C1
InChIInChI=1S/C15H20N2S/c1-12(2)14-8-5-7-13(9-10-14)6-3-4-11-17-15(16)18/h3,5-6,8-10,12H,4,11H2,1-2H3,(H3,16,17,18)/b6-3-
InChIKeyGHSDFRYYNJYEEN-UTCJRWHESA-N
MW260.41 g/mol
LogP3.00
Rot. Bonds5

About [(Z)-4-(5-propan-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)but-3-enyl]thiourea

[(Z)-4-(5-propan-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)but-3-enyl]thiourea (PubChem CID 143969045) has the molecular formula C15H20N2S and a molecular weight of 260.41 g/mol. Its IUPAC name is [(Z)-4-(5-propan-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)but-3-enyl]thiourea.

Molecular Properties

Compound Name[(Z)-4-(5-propan-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)but-3-enyl]thiourea
PubChem CID143969045
Molecular FormulaC15H20N2S
Molecular Weight260.41 g/mol
Exact Mass260.13
IUPAC Name[(Z)-4-(5-propan-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)but-3-enyl]thiourea
SMILESCC(C)C1=CC=C=C(/C=C\CCNC(N)=S)C=C1
InChIInChI=1S/C15H20N2S/c1-12(2)14-8-5-7-13(9-10-14)6-3-4-11-17-15(16)18/h3,5-6,8-10,12H,4,11H2,1-2H3,(H3,16,17,18)/b6-3-
InChIKeyGHSDFRYYNJYEEN-UTCJRWHESA-N
XLogP3.00
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.41
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(Z)-4-(5-propan-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)but-3-enyl]thiourea with MolForge

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Related Compounds

3-[4-(5-Fluorocyclohepta-1,4,6-trien-1-yl)-2-methylbutyl]-1,1-dimethylthiourea
CID 90923956
1-methyl-3-[(3E,5Z)-octa-3,5,7-trienyl]thiourea
CID 59960034
(5-Ethylcyclohexa-2,4-dien-1-yl)methylthiourea
CID 88050966
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
1-tert-butyl-3-[(3Z)-3-ethenylhexa-3,5-dienyl]thiourea
CID 142317447
1-[(3Z)-3-ethenylhexa-3,5-dienyl]-3-methylthiourea
CID 142873058
6-Methylhept-2-enylthiourea
CID 165175586
5-Methylhept-2-enylthiourea
CID 165175595
1,3-Bis(cyclopenta-2,4-dien-1-ylmethyl)thiourea
CID 101487294

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-(5-propan-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)but-3-enyl]thiourea?
The IUPAC name of [(Z)-4-(5-propan-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)but-3-enyl]thiourea (CID 143969045) is [(Z)-4-(5-propan-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)but-3-enyl]thiourea.
What is the SMILES notation for [(Z)-4-(5-propan-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)but-3-enyl]thiourea?
The canonical SMILES for [(Z)-4-(5-propan-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)but-3-enyl]thiourea is CC(C)C1=CC=C=C(/C=C\CCNC(N)=S)C=C1.
What is the InChIKey of [(Z)-4-(5-propan-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)but-3-enyl]thiourea?
The InChIKey is GHSDFRYYNJYEEN-UTCJRWHESA-N. The full InChI is InChI=1S/C15H20N2S/c1-12(2)14-8-5-7-13(9-10-14)6-3-4-11-17-15(16)18/h3,5-6,8-10,12H,4,11H2,1-2H3,(H3,16,17,18)/b6-3-.
What are the key properties of [(Z)-4-(5-propan-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)but-3-enyl]thiourea?
[(Z)-4-(5-propan-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)but-3-enyl]thiourea has a molecular weight of 260.41 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-(5-propan-2-ylcyclohepta-1,2,4,6-tetraen-1-yl)but-3-enyl]thiourea is sourced from PubChem (CID 143969045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).