1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;ethane

C30H29F3N4O3S — CID 143454717

IUPAC1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;ethane
SMILESCC.CN(C)CCN1C(=O)c2cccc3cc4cccc(NC(=S)Nc5ccc(OC(F)(F)F)cc5)c4c(c23)C1=O
InChIInChI=1S/C28H23F3N4O3S.C2H6/c1-34(2)13-14-35-25(36)20-7-3-5-16-15-17-6-4-8-21(23(17)24(22(16)20)26(35)37)33-27(39)32-18-9-11-19(12-10-18)38-28(29,30)31;1-2/h3-12,15H,13-14H2,1-2H3,(H2,32,33,39);1-2H3
InChIKeyGARSRGXMJBVUKB-UHFFFAOYSA-N
MW582.65 g/mol
LogP6.88
Rot. Bonds6

About 1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;ethane

1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;ethane (PubChem CID 143454717) has the molecular formula C30H29F3N4O3S and a molecular weight of 582.65 g/mol. Its IUPAC name is 1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;ethane.

Molecular Properties

Compound Name1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;ethane
PubChem CID143454717
Molecular FormulaC30H29F3N4O3S
Molecular Weight582.65 g/mol
Exact Mass582.19
IUPAC Name1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;ethane
SMILESCC.CN(C)CCN1C(=O)c2cccc3cc4cccc(NC(=S)Nc5ccc(OC(F)(F)F)cc5)c4c(c23)C1=O
InChIInChI=1S/C28H23F3N4O3S.C2H6/c1-34(2)13-14-35-25(36)20-7-3-5-16-15-17-6-4-8-21(23(17)24(22(16)20)26(35)37)33-27(39)32-18-9-11-19(12-10-18)38-28(29,30)31;1-2/h3-12,15H,13-14H2,1-2H3,(H2,32,33,39);1-2H3
InChIKeyGARSRGXMJBVUKB-UHFFFAOYSA-N
XLogP6.88
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.65
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;ethane with MolForge

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Related Compounds

acetonitrile;3-amino-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione;1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;1-thionitroso-4-(trifluoromethoxy)benzene
CID 162277943
1-(4-chlorophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]thiourea
CID 11719410
1-naphthalen-1-yl-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 19680322
3-[(2,3-difluorophenyl)methylideneamino]-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione
CID 16718373
N-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-10-yl]acetamide
CID 10339437
2-(1,3-dioxoisoindol-2-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 2711309
1-(2,4-dimethoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 19680314
1-(4-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53488982
[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-prop-2-enylcarbamic acid
CID 87507243
5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione;2-hydroxyacetic acid
CID 10150216
1-(2-chloro-4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53489249
1-(5-chloro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 19680312

Frequently Asked Questions

What is the IUPAC name of 1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;ethane?
The IUPAC name of 1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;ethane (CID 143454717) is 1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;ethane.
What is the SMILES notation for 1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;ethane?
The canonical SMILES for 1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;ethane is CC.CN(C)CCN1C(=O)c2cccc3cc4cccc(NC(=S)Nc5ccc(OC(F)(F)F)cc5)c4c(c23)C1=O.
What is the InChIKey of 1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;ethane?
The InChIKey is GARSRGXMJBVUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N4O3S.C2H6/c1-34(2)13-14-35-25(36)20-7-3-5-16-15-17-6-4-8-21(23(17)24(22(16)20)26(35)37)33-27(39)32-18-9-11-19(12-10-18)38-28(29,30)31;1-2/h3-12,15H,13-14H2,1-2H3,(H2,32,33,39);1-2H3.
What are the key properties of 1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;ethane?
1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;ethane has a molecular weight of 582.65 g/mol, XLogP of 6.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;ethane is sourced from PubChem (CID 143454717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).