1-ethyl-3-[(Z)-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]thiourea

C15H15F3N4S — CID 6092625

IUPAC1-ethyl-3-[(Z)-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]thiourea
SMILESCCNC(=S)N/N=C\c1cccn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H15F3N4S/c1-2-19-14(23)21-20-10-13-7-4-8-22(13)12-6-3-5-11(9-12)15(16,17)18/h3-10H,2H2,1H3,(H2,19,21,23)/b20-10-
InChIKeyIYQVNKDQGIWZKT-JMIUGGIZSA-N
MW340.37 g/mol
LogP3.31
Rot. Bonds4

About 1-ethyl-3-[(Z)-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]thiourea

1-ethyl-3-[(Z)-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]thiourea (PubChem CID 6092625) has the molecular formula C15H15F3N4S and a molecular weight of 340.37 g/mol. Its IUPAC name is 1-ethyl-3-[(Z)-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(Z)-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]thiourea
PubChem CID6092625
Molecular FormulaC15H15F3N4S
Molecular Weight340.37 g/mol
Exact Mass340.10
IUPAC Name1-ethyl-3-[(Z)-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]thiourea
SMILESCCNC(=S)N/N=C\c1cccn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H15F3N4S/c1-2-19-14(23)21-20-10-13-7-4-8-22(13)12-6-3-5-11(9-12)15(16,17)18/h3-10H,2H2,1H3,(H2,19,21,23)/b20-10-
InChIKeyIYQVNKDQGIWZKT-JMIUGGIZSA-N
XLogP3.31
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'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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Related Compounds

1-ethyl-3-[(1-phenylpyrrol-2-yl)methylideneamino]thiourea
CID 4264037
1-ethyl-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 3287198
1-ethyl-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]thiourea
CID 5147935
[(1-phenylpyrrol-2-yl)methylideneamino]thiourea
CID 957187
1-prop-2-enyl-3-[[3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 5130912
1-ethyl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 35766929
3-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one
CID 18439300
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6902686
(5E)-3-propyl-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]imidazolidine-2,4-dione
CID 126228553
[(Z)-(1-phenylpyrrol-2-yl)methylideneamino]urea
CID 5425600
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730861
1-ethyl-3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 4230405

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(Z)-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(Z)-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]thiourea (CID 6092625) is 1-ethyl-3-[(Z)-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(Z)-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(Z)-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]thiourea is CCNC(=S)N/N=C\c1cccn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-ethyl-3-[(Z)-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]thiourea?
The InChIKey is IYQVNKDQGIWZKT-JMIUGGIZSA-N. The full InChI is InChI=1S/C15H15F3N4S/c1-2-19-14(23)21-20-10-13-7-4-8-22(13)12-6-3-5-11(9-12)15(16,17)18/h3-10H,2H2,1H3,(H2,19,21,23)/b20-10-.
What are the key properties of 1-ethyl-3-[(Z)-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]thiourea?
1-ethyl-3-[(Z)-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]thiourea has a molecular weight of 340.37 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(Z)-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 6092625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).