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

C15H17N3S — CID 155490313

IUPAC1-cyclohepta-2,4,6-trien-1-yl-3-(cyclohepta-2,4,6-trien-1-ylamino)thiourea
SMILESS=C(NNC1C=CC=CC=C1)NC1C=CC=CC=C1
InChIInChI=1S/C15H17N3S/c19-15(16-13-9-5-1-2-6-10-13)18-17-14-11-7-3-4-8-12-14/h1-14,17H,(H2,16,18,19)
InChIKeyREIRMMJTIFCGPI-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.06
Rot. Bonds3

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

1-cyclohepta-2,4,6-trien-1-yl-3-(cyclohepta-2,4,6-trien-1-ylamino)thiourea (PubChem CID 155490313) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-cyclohepta-2,4,6-trien-1-yl-3-(cyclohepta-2,4,6-trien-1-ylamino)thiourea.

Molecular Properties

Compound Name1-cyclohepta-2,4,6-trien-1-yl-3-(cyclohepta-2,4,6-trien-1-ylamino)thiourea
PubChem CID155490313
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name1-cyclohepta-2,4,6-trien-1-yl-3-(cyclohepta-2,4,6-trien-1-ylamino)thiourea
SMILESS=C(NNC1C=CC=CC=C1)NC1C=CC=CC=C1
InChIInChI=1S/C15H17N3S/c19-15(16-13-9-5-1-2-6-10-13)18-17-14-11-7-3-4-8-12-14/h1-14,17H,(H2,16,18,19)
InChIKeyREIRMMJTIFCGPI-UHFFFAOYSA-N
XLogP2.06
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-cyclohepta-2,4,6-trien-1-yl-3-(cyclohepta-2,4,6-trien-1-ylamino)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclohepta-2,4,6-trien-1-yl-3-(cyclohepta-2,4,6-trien-1-ylamino)thiourea?
The IUPAC name of 1-cyclohepta-2,4,6-trien-1-yl-3-(cyclohepta-2,4,6-trien-1-ylamino)thiourea (CID 155490313) is 1-cyclohepta-2,4,6-trien-1-yl-3-(cyclohepta-2,4,6-trien-1-ylamino)thiourea.
What is the SMILES notation for 1-cyclohepta-2,4,6-trien-1-yl-3-(cyclohepta-2,4,6-trien-1-ylamino)thiourea?
The canonical SMILES for 1-cyclohepta-2,4,6-trien-1-yl-3-(cyclohepta-2,4,6-trien-1-ylamino)thiourea is S=C(NNC1C=CC=CC=C1)NC1C=CC=CC=C1.
What is the InChIKey of 1-cyclohepta-2,4,6-trien-1-yl-3-(cyclohepta-2,4,6-trien-1-ylamino)thiourea?
The InChIKey is REIRMMJTIFCGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c19-15(16-13-9-5-1-2-6-10-13)18-17-14-11-7-3-4-8-12-14/h1-14,17H,(H2,16,18,19).
What are the key properties of 1-cyclohepta-2,4,6-trien-1-yl-3-(cyclohepta-2,4,6-trien-1-ylamino)thiourea?
1-cyclohepta-2,4,6-trien-1-yl-3-(cyclohepta-2,4,6-trien-1-ylamino)thiourea has a molecular weight of 271.39 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohepta-2,4,6-trien-1-yl-3-(cyclohepta-2,4,6-trien-1-ylamino)thiourea is sourced from PubChem (CID 155490313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).