1-(2,6-dimethylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]phenyl]methylideneamino]thiourea

C27H23F3N4OS — CID 123377648

IUPAC1-(2,6-dimethylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]phenyl]methylideneamino]thiourea
SMILESCc1cccc(C)c1NC(=S)NN=Cc1ccc(-c2ccn(-c3ccc(OC(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C27H23F3N4OS/c1-18-4-3-5-19(2)25(18)32-26(36)33-31-16-20-6-8-21(9-7-20)22-14-15-34(17-22)23-10-12-24(13-11-23)35-27(28,29)30/h3-17H,1-2H3,(H2,32,33,36)
InChIKeyFLTMZYGBBCJITB-UHFFFAOYSA-N
MW508.57 g/mol
LogP6.98
Rot. Bonds6

About 1-(2,6-dimethylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]phenyl]methylideneamino]thiourea

1-(2,6-dimethylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]phenyl]methylideneamino]thiourea (PubChem CID 123377648) has the molecular formula C27H23F3N4OS and a molecular weight of 508.57 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]phenyl]methylideneamino]thiourea
PubChem CID123377648
Molecular FormulaC27H23F3N4OS
Molecular Weight508.57 g/mol
Exact Mass508.15
IUPAC Name1-(2,6-dimethylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]phenyl]methylideneamino]thiourea
SMILESCc1cccc(C)c1NC(=S)NN=Cc1ccc(-c2ccn(-c3ccc(OC(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C27H23F3N4OS/c1-18-4-3-5-19(2)25(18)32-26(36)33-31-16-20-6-8-21(9-7-20)22-14-15-34(17-22)23-10-12-24(13-11-23)35-27(28,29)30/h3-17H,1-2H3,(H2,32,33,36)
InChIKeyFLTMZYGBBCJITB-UHFFFAOYSA-N
XLogP6.98
TPSA50.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

1-(2,6-dimethylphenyl)-3-[(E)-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]methylideneamino]thiourea
CID 122424189
1-(2,6-dichlorophenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]phenyl]methylideneamino]thiourea
CID 123771890
1-(2,6-dimethylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]benzo[e]benzimidazol-7-yl]methylideneamino]thiourea
CID 86763359
1-(4-methoxy-2,6-dimethylphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 88590350
1-(4-methoxy-2,6-dimethylphenyl)-3-[(Z)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 86668721
1-(2,6-dimethyl-4-methylsulfanylphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 88590335
1-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]-3-(2,4,6-trimethyl-3-pyridinyl)thiourea
CID 88590340
1-[4-(trifluoromethoxy)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 123306311
1-(2-chloro-4,6-dimethylphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 88590338
1-(2,6-dichloro-4-methoxyphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 123727064
1-(2,6-dimethylphenyl)-3-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea
CID 7930417
1-(2,6-dimethylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydroimidazo[4,5-f]quinolin-7-yl]methylideneamino]thiourea
CID 140829602

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]phenyl]methylideneamino]thiourea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]phenyl]methylideneamino]thiourea (CID 123377648) is 1-(2,6-dimethylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]phenyl]methylideneamino]thiourea is Cc1cccc(C)c1NC(=S)NN=Cc1ccc(-c2ccn(-c3ccc(OC(F)(F)F)cc3)c2)cc1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]phenyl]methylideneamino]thiourea?
The InChIKey is FLTMZYGBBCJITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4OS/c1-18-4-3-5-19(2)25(18)32-26(36)33-31-16-20-6-8-21(9-7-20)22-14-15-34(17-22)23-10-12-24(13-11-23)35-27(28,29)30/h3-17H,1-2H3,(H2,32,33,36).
What are the key properties of 1-(2,6-dimethylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]phenyl]methylideneamino]thiourea?
1-(2,6-dimethylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]phenyl]methylideneamino]thiourea has a molecular weight of 508.57 g/mol, XLogP of 6.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 123377648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).