1-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2,4-difluorophenyl)thiourea

C20H17ClF2N4S — CID 2459014

IUPAC1-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2,4-difluorophenyl)thiourea
SMILESCc1cc(C=NNC(=S)Nc2ccc(F)cc2F)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClF2N4S/c1-12-9-14(13(2)27(12)17-6-3-15(21)4-7-17)11-24-26-20(28)25-19-8-5-16(22)10-18(19)23/h3-11H,1-2H3,(H2,25,26,28)
InChIKeyGTTVIJZXLRQWSX-UHFFFAOYSA-N
MW418.90 g/mol
LogP5.35
Rot. Bonds4

About 1-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2,4-difluorophenyl)thiourea

1-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2,4-difluorophenyl)thiourea (PubChem CID 2459014) has the molecular formula C20H17ClF2N4S and a molecular weight of 418.90 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2,4-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2,4-difluorophenyl)thiourea
PubChem CID2459014
Molecular FormulaC20H17ClF2N4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Name1-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2,4-difluorophenyl)thiourea
SMILESCc1cc(C=NNC(=S)Nc2ccc(F)cc2F)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H17ClF2N4S/c1-12-9-14(13(2)27(12)17-6-3-15(21)4-7-17)11-24-26-20(28)25-19-8-5-16(22)10-18(19)23/h3-11H,1-2H3,(H2,25,26,28)
InChIKeyGTTVIJZXLRQWSX-UHFFFAOYSA-N
XLogP5.35
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.90
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'thio_urea_I(3)', '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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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2,4-difluorophenyl)thiourea?
The IUPAC name of 1-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2,4-difluorophenyl)thiourea (CID 2459014) is 1-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2,4-difluorophenyl)thiourea.
What is the SMILES notation for 1-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2,4-difluorophenyl)thiourea?
The canonical SMILES for 1-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2,4-difluorophenyl)thiourea is Cc1cc(C=NNC(=S)Nc2ccc(F)cc2F)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2,4-difluorophenyl)thiourea?
The InChIKey is GTTVIJZXLRQWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N4S/c1-12-9-14(13(2)27(12)17-6-3-15(21)4-7-17)11-24-26-20(28)25-19-8-5-16(22)10-18(19)23/h3-11H,1-2H3,(H2,25,26,28).
What are the key properties of 1-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2,4-difluorophenyl)thiourea?
1-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2,4-difluorophenyl)thiourea has a molecular weight of 418.90 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2,4-difluorophenyl)thiourea is sourced from PubChem (CID 2459014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).