1,3-di(cyclohepta-2,4,6-trien-1-yl)thiourea

C15H16N2S — CID 134159645

IUPAC1,3-di(cyclohepta-2,4,6-trien-1-yl)thiourea
SMILESS=C(NC1C=CC=CC=C1)NC1C=CC=CC=C1
InChIInChI=1S/C15H16N2S/c18-15(16-13-9-5-1-2-6-10-13)17-14-11-7-3-4-8-12-14/h1-14H,(H2,16,17,18)
InChIKeyXIPQGDSAZNDUDB-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.55
Rot. Bonds2

About 1,3-di(cyclohepta-2,4,6-trien-1-yl)thiourea

1,3-di(cyclohepta-2,4,6-trien-1-yl)thiourea (PubChem CID 134159645) has the molecular formula C15H16N2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1,3-di(cyclohepta-2,4,6-trien-1-yl)thiourea.

Molecular Properties

Compound Name1,3-di(cyclohepta-2,4,6-trien-1-yl)thiourea
PubChem CID134159645
Molecular FormulaC15H16N2S
Molecular Weight256.37 g/mol
Exact Mass256.10
IUPAC Name1,3-di(cyclohepta-2,4,6-trien-1-yl)thiourea
SMILESS=C(NC1C=CC=CC=C1)NC1C=CC=CC=C1
InChIInChI=1S/C15H16N2S/c18-15(16-13-9-5-1-2-6-10-13)17-14-11-7-3-4-8-12-14/h1-14H,(H2,16,17,18)
InChIKeyXIPQGDSAZNDUDB-UHFFFAOYSA-N
XLogP2.55
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[(3E,5Z)-octa-3,5,7-trienyl]thiourea
CID 59960034
1-Methyl-3-(4-methylhepta-2,4-dienyl)thiourea
CID 123980171
Cyclopenta-2,4-dien-1-ylthiourea
CID 129737948

Frequently Asked Questions

What is the IUPAC name of 1,3-di(cyclohepta-2,4,6-trien-1-yl)thiourea?
The IUPAC name of 1,3-di(cyclohepta-2,4,6-trien-1-yl)thiourea (CID 134159645) is 1,3-di(cyclohepta-2,4,6-trien-1-yl)thiourea.
What is the SMILES notation for 1,3-di(cyclohepta-2,4,6-trien-1-yl)thiourea?
The canonical SMILES for 1,3-di(cyclohepta-2,4,6-trien-1-yl)thiourea is S=C(NC1C=CC=CC=C1)NC1C=CC=CC=C1.
What is the InChIKey of 1,3-di(cyclohepta-2,4,6-trien-1-yl)thiourea?
The InChIKey is XIPQGDSAZNDUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S/c18-15(16-13-9-5-1-2-6-10-13)17-14-11-7-3-4-8-12-14/h1-14H,(H2,16,17,18).
What are the key properties of 1,3-di(cyclohepta-2,4,6-trien-1-yl)thiourea?
1,3-di(cyclohepta-2,4,6-trien-1-yl)thiourea has a molecular weight of 256.37 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(cyclohepta-2,4,6-trien-1-yl)thiourea is sourced from PubChem (CID 134159645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).