1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(3,5-dichlorophenyl)thiourea

C14H9Cl3F3N3S — CID 84820031

IUPAC1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(3,5-dichlorophenyl)thiourea
SMILESFC(F)(F)c1cnc(CNC(=S)Nc2cc(Cl)cc(Cl)c2)c(Cl)c1
InChIInChI=1S/C14H9Cl3F3N3S/c15-8-2-9(16)4-10(3-8)23-13(24)22-6-12-11(17)1-7(5-21-12)14(18,19)20/h1-5H,6H2,(H2,22,23,24)
InChIKeyYDYGIHFBRVQEMB-UHFFFAOYSA-N
MW414.67 g/mol
LogP5.55
Rot. Bonds3

About 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(3,5-dichlorophenyl)thiourea

1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(3,5-dichlorophenyl)thiourea (PubChem CID 84820031) has the molecular formula C14H9Cl3F3N3S and a molecular weight of 414.67 g/mol. Its IUPAC name is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(3,5-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(3,5-dichlorophenyl)thiourea
PubChem CID84820031
Molecular FormulaC14H9Cl3F3N3S
Molecular Weight414.67 g/mol
Exact Mass412.95
IUPAC Name1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(3,5-dichlorophenyl)thiourea
SMILESFC(F)(F)c1cnc(CNC(=S)Nc2cc(Cl)cc(Cl)c2)c(Cl)c1
InChIInChI=1S/C14H9Cl3F3N3S/c15-8-2-9(16)4-10(3-8)23-13(24)22-6-12-11(17)1-7(5-21-12)14(18,19)20/h1-5H,6H2,(H2,22,23,24)
InChIKeyYDYGIHFBRVQEMB-UHFFFAOYSA-N
XLogP5.55
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_E(7)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(3,5-dichlorophenyl)thiourea with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]urea
CID 2745367
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(2-phenoxyphenyl)thiourea
CID 84820048
2-(4-chlorophenyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]acetamide
CID 110208650
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-phenylurea
CID 2745366
1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(3,5-dichlorophenyl)thiourea
CID 54584381
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethanethioamide
CID 91664064
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea
CID 19649262
2,4-dichloro-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]pyridine-3-carboxamide
CID 22027356
N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]morpholine-4-carboxamide
CID 66989884
1-(3-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 3422914
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethylazanium chloride
CID 22637222
2,4-dichloro-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-6-methylpyridine-3-carboxamide
CID 22027361

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(3,5-dichlorophenyl)thiourea?
The IUPAC name of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(3,5-dichlorophenyl)thiourea (CID 84820031) is 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(3,5-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(3,5-dichlorophenyl)thiourea?
The canonical SMILES for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(3,5-dichlorophenyl)thiourea is FC(F)(F)c1cnc(CNC(=S)Nc2cc(Cl)cc(Cl)c2)c(Cl)c1.
What is the InChIKey of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(3,5-dichlorophenyl)thiourea?
The InChIKey is YDYGIHFBRVQEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3F3N3S/c15-8-2-9(16)4-10(3-8)23-13(24)22-6-12-11(17)1-7(5-21-12)14(18,19)20/h1-5H,6H2,(H2,22,23,24).
What are the key properties of 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(3,5-dichlorophenyl)thiourea?
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(3,5-dichlorophenyl)thiourea has a molecular weight of 414.67 g/mol, XLogP of 5.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(3,5-dichlorophenyl)thiourea is sourced from PubChem (CID 84820031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).