[3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]thiourea

C10H8F6N2S — CID 147364740

IUPAC[3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]thiourea
SMILESNC(=S)NC1=CC(C(F)(F)F)C=CC(C(F)(F)F)=C1
InChIInChI=1S/C10H8F6N2S/c11-9(12,13)5-1-2-6(10(14,15)16)4-7(3-5)18-8(17)19/h1-5H,(H3,17,18,19)
InChIKeyDHYICQUBAWYHSY-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.94
Rot. Bonds1

About [3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]thiourea

[3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]thiourea (PubChem CID 147364740) has the molecular formula C10H8F6N2S and a molecular weight of 302.24 g/mol. Its IUPAC name is [3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]thiourea.

Molecular Properties

Compound Name[3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]thiourea
PubChem CID147364740
Molecular FormulaC10H8F6N2S
Molecular Weight302.24 g/mol
Exact Mass302.03
IUPAC Name[3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]thiourea
SMILESNC(=S)NC1=CC(C(F)(F)F)C=CC(C(F)(F)F)=C1
InChIInChI=1S/C10H8F6N2S/c11-9(12,13)5-1-2-6(10(14,15)16)4-7(3-5)18-8(17)19/h1-5H,(H3,17,18,19)
InChIKeyDHYICQUBAWYHSY-UHFFFAOYSA-N
XLogP2.94
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]thiourea?
The IUPAC name of [3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]thiourea (CID 147364740) is [3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]thiourea.
What is the SMILES notation for [3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]thiourea?
The canonical SMILES for [3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]thiourea is NC(=S)NC1=CC(C(F)(F)F)C=CC(C(F)(F)F)=C1.
What is the InChIKey of [3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]thiourea?
The InChIKey is DHYICQUBAWYHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F6N2S/c11-9(12,13)5-1-2-6(10(14,15)16)4-7(3-5)18-8(17)19/h1-5H,(H3,17,18,19).
What are the key properties of [3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]thiourea?
[3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]thiourea has a molecular weight of 302.24 g/mol, XLogP of 2.94, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3,6-bis(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]thiourea is sourced from PubChem (CID 147364740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).