1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(cycloheptylideneamino)thiourea

C15H17ClF3N3S — CID 2798890

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(cycloheptylideneamino)thiourea
SMILESFC(F)(F)c1ccc(Cl)c(NC(=S)NN=C2CCCCCC2)c1
InChIInChI=1S/C15H17ClF3N3S/c16-12-8-7-10(15(17,18)19)9-13(12)20-14(23)22-21-11-5-3-1-2-4-6-11/h7-9H,1-6H2,(H2,20,22,23)
InChIKeyYMLJZLKRGXJAEH-UHFFFAOYSA-N
MW363.84 g/mol
LogP5.36
Rot. Bonds2

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(cycloheptylideneamino)thiourea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(cycloheptylideneamino)thiourea (PubChem CID 2798890) has the molecular formula C15H17ClF3N3S and a molecular weight of 363.84 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(cycloheptylideneamino)thiourea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(cycloheptylideneamino)thiourea
PubChem CID2798890
Molecular FormulaC15H17ClF3N3S
Molecular Weight363.84 g/mol
Exact Mass363.08
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(cycloheptylideneamino)thiourea
SMILESFC(F)(F)c1ccc(Cl)c(NC(=S)NN=C2CCCCCC2)c1
InChIInChI=1S/C15H17ClF3N3S/c16-12-8-7-10(15(17,18)19)9-13(12)20-14(23)22-21-11-5-3-1-2-4-6-11/h7-9H,1-6H2,(H2,20,22,23)
InChIKeyYMLJZLKRGXJAEH-UHFFFAOYSA-N
XLogP5.36
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.84
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(cycloheptylideneamino)thiourea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(cycloheptylideneamino)thiourea (CID 2798890) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(cycloheptylideneamino)thiourea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(cycloheptylideneamino)thiourea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(cycloheptylideneamino)thiourea is FC(F)(F)c1ccc(Cl)c(NC(=S)NN=C2CCCCCC2)c1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(cycloheptylideneamino)thiourea?
The InChIKey is YMLJZLKRGXJAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3N3S/c16-12-8-7-10(15(17,18)19)9-13(12)20-14(23)22-21-11-5-3-1-2-4-6-11/h7-9H,1-6H2,(H2,20,22,23).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(cycloheptylideneamino)thiourea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(cycloheptylideneamino)thiourea has a molecular weight of 363.84 g/mol, XLogP of 5.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(cycloheptylideneamino)thiourea is sourced from PubChem (CID 2798890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).