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

C27H32N4O3S — CID 87980028

IUPAC1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(1,3-oxazol-5-yl)phenyl]thiourea
SMILESCOc1ccc([C@@]23CC[C@@H](NC(=S)Nc4ccc(-c5cnco5)cc4)C[C@@H]2N(C)CC3)cc1OC
InChIInChI=1S/C27H32N4O3S/c1-31-13-12-27(19-6-9-22(32-2)23(14-19)33-3)11-10-21(15-25(27)31)30-26(35)29-20-7-4-18(5-8-20)24-16-28-17-34-24/h4-9,14,16-17,21,25H,10-13,15H2,1-3H3,(H2,29,30,35)/t21-,25+,27+/m1/s1
InChIKeyPUJQPOCXVOGXBN-UDZXTKBFSA-N
MW492.65 g/mol
LogP4.84
Rot. Bonds6

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

1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(1,3-oxazol-5-yl)phenyl]thiourea (PubChem CID 87980028) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 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-[4-(1,3-oxazol-5-yl)phenyl]thiourea.

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-[4-(1,3-oxazol-5-yl)phenyl]thiourea
PubChem CID87980028
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC Name1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(1,3-oxazol-5-yl)phenyl]thiourea
SMILESCOc1ccc([C@@]23CC[C@@H](NC(=S)Nc4ccc(-c5cnco5)cc4)C[C@@H]2N(C)CC3)cc1OC
InChIInChI=1S/C27H32N4O3S/c1-31-13-12-27(19-6-9-22(32-2)23(14-19)33-3)11-10-21(15-25(27)31)30-26(35)29-20-7-4-18(5-8-20)24-16-28-17-34-24/h4-9,14,16-17,21,25H,10-13,15H2,1-3H3,(H2,29,30,35)/t21-,25+,27+/m1/s1
InChIKeyPUJQPOCXVOGXBN-UDZXTKBFSA-N
XLogP4.84
TPSA71.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-methylsulfanylphenyl)thiourea
CID 11169239
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(6-phenoxy-3-pyridinyl)thiourea
CID 87979214
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-[(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
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-pyridazin-4-ylurea
CID 91404866
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(4-ethylphenyl)urea
CID 91467989
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,5-dimethylphenyl)urea
CID 90956671
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-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3,4-difluorophenyl)urea
CID 90955942
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-hexylthiourea
CID 11364833
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 11273258
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(3-bromophenyl)urea
CID 91348381

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-[4-(1,3-oxazol-5-yl)phenyl]thiourea?
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-[4-(1,3-oxazol-5-yl)phenyl]thiourea (CID 87980028) is 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(1,3-oxazol-5-yl)phenyl]thiourea.
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-[4-(1,3-oxazol-5-yl)phenyl]thiourea?
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-[4-(1,3-oxazol-5-yl)phenyl]thiourea is COc1ccc([C@@]23CC[C@@H](NC(=S)Nc4ccc(-c5cnco5)cc4)C[C@@H]2N(C)CC3)cc1OC.
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-[4-(1,3-oxazol-5-yl)phenyl]thiourea?
The InChIKey is PUJQPOCXVOGXBN-UDZXTKBFSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-31-13-12-27(19-6-9-22(32-2)23(14-19)33-3)11-10-21(15-25(27)31)30-26(35)29-20-7-4-18(5-8-20)24-16-28-17-34-24/h4-9,14,16-17,21,25H,10-13,15H2,1-3H3,(H2,29,30,35)/t21-,25+,27+/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-[4-(1,3-oxazol-5-yl)phenyl]thiourea?
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(1,3-oxazol-5-yl)phenyl]thiourea has a molecular weight of 492.65 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-[4-(1,3-oxazol-5-yl)phenyl]thiourea is sourced from PubChem (CID 87980028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).