1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

C26H21F3N6O3S — CID 88590387

IUPAC1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
SMILESCC(NC(=S)N/N=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H21F3N6O3S/c1-16(19-6-11-22-23(12-19)37-15-36-22)32-25(39)33-31-13-17-2-4-18(5-3-17)24-30-14-35(34-24)20-7-9-21(10-8-20)38-26(27,28)29/h2-14,16H,15H2,1H3,(H2,32,33,39)/b31-13+
InChIKeyFLNTVJKHVUFNJK-IURWMYGYSA-N
MW554.55 g/mol
LogP5.12
Rot. Bonds7

About 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea

1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (PubChem CID 88590387) has the molecular formula C26H21F3N6O3S and a molecular weight of 554.55 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
PubChem CID88590387
Molecular FormulaC26H21F3N6O3S
Molecular Weight554.55 g/mol
Exact Mass554.13
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
SMILESCC(NC(=S)N/N=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H21F3N6O3S/c1-16(19-6-11-22-23(12-19)37-15-36-22)32-25(39)33-31-13-17-2-4-18(5-3-17)24-30-14-35(34-24)20-7-9-21(10-8-20)38-26(27,28)29/h2-14,16H,15H2,1H3,(H2,32,33,39)/b31-13+
InChIKeyFLNTVJKHVUFNJK-IURWMYGYSA-N
XLogP5.12
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.55
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea (CID 88590387) is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is CC(NC(=S)N/N=C/c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?
The InChIKey is FLNTVJKHVUFNJK-IURWMYGYSA-N. The full InChI is InChI=1S/C26H21F3N6O3S/c1-16(19-6-11-22-23(12-19)37-15-36-22)32-25(39)33-31-13-17-2-4-18(5-3-17)24-30-14-35(34-24)20-7-9-21(10-8-20)38-26(27,28)29/h2-14,16H,15H2,1H3,(H2,32,33,39)/b31-13+.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea?
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea has a molecular weight of 554.55 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 88590387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).