1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(pyridin-3-ylmethyl)thiourea

C15H13F4N3S — CID 4585614

IUPAC1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(pyridin-3-ylmethyl)thiourea
SMILESFc1cc(C(F)(F)F)ccc1CNC(=S)NCc1cccnc1
InChIInChI=1S/C15H13F4N3S/c16-13-6-12(15(17,18)19)4-3-11(13)9-22-14(23)21-8-10-2-1-5-20-7-10/h1-7H,8-9H2,(H2,21,22,23)
InChIKeyKIIONROOYRAGQN-UHFFFAOYSA-N
MW343.35 g/mol
LogP3.40
Rot. Bonds4

About 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(pyridin-3-ylmethyl)thiourea

1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(pyridin-3-ylmethyl)thiourea (PubChem CID 4585614) has the molecular formula C15H13F4N3S and a molecular weight of 343.35 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(pyridin-3-ylmethyl)thiourea
PubChem CID4585614
Molecular FormulaC15H13F4N3S
Molecular Weight343.35 g/mol
Exact Mass343.08
IUPAC Name1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(pyridin-3-ylmethyl)thiourea
SMILESFc1cc(C(F)(F)F)ccc1CNC(=S)NCc1cccnc1
InChIInChI=1S/C15H13F4N3S/c16-13-6-12(15(17,18)19)4-3-11(13)9-22-14(23)21-8-10-2-1-5-20-7-10/h1-7H,8-9H2,(H2,21,22,23)
InChIKeyKIIONROOYRAGQN-UHFFFAOYSA-N
XLogP3.40
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 34360937
1-(naphthalen-1-ylmethyl)-3-(pyridin-3-ylmethyl)thiourea
CID 23822085
1-[4-(dimethylamino)phenyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]thiourea
CID 3766873
1-propyl-3-(pyridin-3-ylmethyl)thiourea
CID 19686579
1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553
1-ethyl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 35766929
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)oxamide
CID 86919834
1-phenyl-3-(pyridin-3-ylmethyl)thiourea
CID 804302
1-(pyridin-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 36873268
1-(pyridin-3-ylmethyl)-3-(trifluoromethyl)urea
CID 108865842
1-[(2-fluorophenyl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100763318
1-cyclopropyl-3-(pyridin-3-ylmethyl)thiourea
CID 972429

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(pyridin-3-ylmethyl)thiourea (CID 4585614) is 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(pyridin-3-ylmethyl)thiourea is Fc1cc(C(F)(F)F)ccc1CNC(=S)NCc1cccnc1.
What is the InChIKey of 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(pyridin-3-ylmethyl)thiourea?
The InChIKey is KIIONROOYRAGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4N3S/c16-13-6-12(15(17,18)19)4-3-11(13)9-22-14(23)21-8-10-2-1-5-20-7-10/h1-7H,8-9H2,(H2,21,22,23).
What are the key properties of 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(pyridin-3-ylmethyl)thiourea?
1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(pyridin-3-ylmethyl)thiourea has a molecular weight of 343.35 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 4585614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).