1-(2,4-dichloro-6-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylideneamino]thiourea

C27H19Cl2F3N4O2S — CID 172944913

IUPAC1-(2,4-dichloro-6-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylideneamino]thiourea
SMILESCc1cc(Cl)cc(Cl)c1NC(=S)N/N=C/c1ccc2c(c1)CCc1c-2noc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H19Cl2F3N4O2S/c1-14-10-18(28)12-22(29)23(14)34-26(39)35-33-13-15-2-8-20-17(11-15)5-9-21-24(20)36-38-25(21)16-3-6-19(7-4-16)37-27(30,31)32/h2-4,6-8,10-13H,5,9H2,1H3,(H2,34,35,39)/b33-13+
InChIKeyUMBCCZMKKUVQJU-IIHBXENTSA-N
MW591.44 g/mol
LogP7.94
Rot. Bonds5

About 1-(2,4-dichloro-6-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylideneamino]thiourea

1-(2,4-dichloro-6-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylideneamino]thiourea (PubChem CID 172944913) has the molecular formula C27H19Cl2F3N4O2S and a molecular weight of 591.44 g/mol. Its IUPAC name is 1-(2,4-dichloro-6-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,4-dichloro-6-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylideneamino]thiourea
PubChem CID172944913
Molecular FormulaC27H19Cl2F3N4O2S
Molecular Weight591.44 g/mol
Exact Mass590.06
IUPAC Name1-(2,4-dichloro-6-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylideneamino]thiourea
SMILESCc1cc(Cl)cc(Cl)c1NC(=S)N/N=C/c1ccc2c(c1)CCc1c-2noc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H19Cl2F3N4O2S/c1-14-10-18(28)12-22(29)23(14)34-26(39)35-33-13-15-2-8-20-17(11-15)5-9-21-24(20)36-38-25(21)16-3-6-19(7-4-16)37-27(30,31)32/h2-4,6-8,10-13H,5,9H2,1H3,(H2,34,35,39)/b33-13+
InChIKeyUMBCCZMKKUVQJU-IIHBXENTSA-N
XLogP7.94
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.44
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-chloro-4,6-dimethylphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 88590338
1-[(E)-[2-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazol-5-yl]methylideneamino]-3-(2,4,6-trimethylphenyl)thiourea
CID 155149862
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-[(E)-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]methylideneamino]thiourea
CID 122424189
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-[(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-(2,6-dimethyl-4-methylsulfanylphenyl)-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 88590335
1-(2,6-dichlorophenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]phenyl]methylideneamino]thiourea
CID 123771890
1-(2,6-dimethylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]phenyl]methylideneamino]thiourea
CID 123377648
1-[4-(trifluoromethoxy)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 123306311
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-(2,4-dichloro-6-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylideneamino]thiourea?
The IUPAC name of 1-(2,4-dichloro-6-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylideneamino]thiourea (CID 172944913) is 1-(2,4-dichloro-6-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-(2,4-dichloro-6-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylideneamino]thiourea?
The canonical SMILES for 1-(2,4-dichloro-6-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylideneamino]thiourea is Cc1cc(Cl)cc(Cl)c1NC(=S)N/N=C/c1ccc2c(c1)CCc1c-2noc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(2,4-dichloro-6-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylideneamino]thiourea?
The InChIKey is UMBCCZMKKUVQJU-IIHBXENTSA-N. The full InChI is InChI=1S/C27H19Cl2F3N4O2S/c1-14-10-18(28)12-22(29)23(14)34-26(39)35-33-13-15-2-8-20-17(11-15)5-9-21-24(20)36-38-25(21)16-3-6-19(7-4-16)37-27(30,31)32/h2-4,6-8,10-13H,5,9H2,1H3,(H2,34,35,39)/b33-13+.
What are the key properties of 1-(2,4-dichloro-6-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylideneamino]thiourea?
1-(2,4-dichloro-6-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylideneamino]thiourea has a molecular weight of 591.44 g/mol, XLogP of 7.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichloro-6-methylphenyl)-3-[(E)-[3-[4-(trifluoromethoxy)phenyl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]methylideneamino]thiourea is sourced from PubChem (CID 172944913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).