1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea;2,2,2-trifluoroacetic acid

C28H30F9N3O4S — CID 87979876

IUPAC1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc([C@@]23CC[C@@H](NC(=S)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C[C@@H]2N(C)CC3)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29F6N3O2S.C2HF3O2/c1-35-9-8-24(15-4-5-20(36-2)21(13-15)37-3)7-6-18(14-22(24)35)33-23(38)34-19-11-16(25(27,28)29)10-17(12-19)26(30,31)32;3-2(4,5)1(6)7/h4-5,10-13,18,22H,6-9,14H2,1-3H3,(H2,33,34,38);(H,6,7)/t18-,22+,24+;/m1./s1
InChIKeyPTSJDDHXCNXXAX-CSCILALSSA-N
MW675.61 g/mol
LogP6.86
Rot. Bonds5

About 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea;2,2,2-trifluoroacetic acid

1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea;2,2,2-trifluoroacetic acid (PubChem CID 87979876) has the molecular formula C28H30F9N3O4S and a molecular weight of 675.61 g/mol. Its IUPAC name is 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea;2,2,2-trifluoroacetic acid
PubChem CID87979876
Molecular FormulaC28H30F9N3O4S
Molecular Weight675.61 g/mol
Exact Mass675.18
IUPAC Name1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea;2,2,2-trifluoroacetic acid
SMILESCOc1ccc([C@@]23CC[C@@H](NC(=S)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C[C@@H]2N(C)CC3)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29F6N3O2S.C2HF3O2/c1-35-9-8-24(15-4-5-20(36-2)21(13-15)37-3)7-6-18(14-22(24)35)33-23(38)34-19-11-16(25(27,28)29)10-17(12-19)26(30,31)32;3-2(4,5)1(6)7/h4-5,10-13,18,22H,6-9,14H2,1-3H3,(H2,33,34,38);(H,6,7)/t18-,22+,24+;/m1./s1
InChIKeyPTSJDDHXCNXXAX-CSCILALSSA-N
XLogP6.86
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.61
LogP ≤ 56.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-difluorophenyl)urea;2,2,2-trifluoroacetic acid
CID 11455758
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-phenylurea;2,2,2-trifluoroacetic acid
CID 11398329
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 87980620
1-[(3aS,6R,7aR)-3a-[4-methoxy-3-(trifluoromethoxy)phenyl]-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
CID 90884880
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-methylsulfanylphenyl)thiourea
CID 11169239
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-difluorophenyl)urea
CID 11455759
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-cyanophenyl)urea;2,2,2-trifluoroacetic acid
CID 11455602
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 90857514
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-nitro-3-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
CID 87981123
N-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]piperazine-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 11181181
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-tert-butylphenyl)urea
CID 91437427
1-[3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,3,4,5,6-pentafluorophenyl)urea
CID 11273517

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea;2,2,2-trifluoroacetic acid (CID 87979876) is 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea;2,2,2-trifluoroacetic acid is COc1ccc([C@@]23CC[C@@H](NC(=S)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)C[C@@H]2N(C)CC3)cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea;2,2,2-trifluoroacetic acid?
The InChIKey is PTSJDDHXCNXXAX-CSCILALSSA-N. The full InChI is InChI=1S/C26H29F6N3O2S.C2HF3O2/c1-35-9-8-24(15-4-5-20(36-2)21(13-15)37-3)7-6-18(14-22(24)35)33-23(38)34-19-11-16(25(27,28)29)10-17(12-19)26(30,31)32;3-2(4,5)1(6)7/h4-5,10-13,18,22H,6-9,14H2,1-3H3,(H2,33,34,38);(H,6,7)/t18-,22+,24+;/m1./s1.
What are the key properties of 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea;2,2,2-trifluoroacetic acid?
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea;2,2,2-trifluoroacetic acid has a molecular weight of 675.61 g/mol, XLogP of 6.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87979876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).