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

C26H35N3O3S — CID 11273258

IUPAC1-[(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
SMILESCOc1ccc(CNC(=S)N[C@@H]2CC[C@@]3(c4ccc(OC)c(OC)c4)CCN(C)[C@H]3C2)cc1
InChIInChI=1S/C26H35N3O3S/c1-29-14-13-26(19-7-10-22(31-3)23(15-19)32-4)12-11-20(16-24(26)29)28-25(33)27-17-18-5-8-21(30-2)9-6-18/h5-10,15,20,24H,11-14,16-17H2,1-4H3,(H2,27,28,33)/t20-,24+,26+/m1/s1
InChIKeyHMZIWRCOZRQRNW-PSUQPPDWSA-N
MW469.65 g/mol
LogP3.87
Rot. Bonds7

About 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

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 (PubChem CID 11273258) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 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-methoxyphenyl)methyl]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-methoxyphenyl)methyl]thiourea
PubChem CID11273258
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC Name1-[(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
SMILESCOc1ccc(CNC(=S)N[C@@H]2CC[C@@]3(c4ccc(OC)c(OC)c4)CCN(C)[C@H]3C2)cc1
InChIInChI=1S/C26H35N3O3S/c1-29-14-13-26(19-7-10-22(31-3)23(15-19)32-4)12-11-20(16-24(26)29)28-25(33)27-17-18-5-8-21(30-2)9-6-18/h5-10,15,20,24H,11-14,16-17H2,1-4H3,(H2,27,28,33)/t20-,24+,26+/m1/s1
InChIKeyHMZIWRCOZRQRNW-PSUQPPDWSA-N
XLogP3.87
TPSA54.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[3a-(3,4-dimethoxyphenyl)-1-(3-phenylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea
CID 72759062
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 91072321
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-[[3-(trifluoromethyl)phenyl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea
CID 73101130
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,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)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-cyclopentylthiourea
CID 91379519
1-[(3aS,6R,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-2-butylguanidine
CID 91289453
1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 11467926
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,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

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-methoxyphenyl)methyl]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-methoxyphenyl)methyl]thiourea (CID 11273258) is 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.
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-methoxyphenyl)methyl]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-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)N[C@@H]2CC[C@@]3(c4ccc(OC)c(OC)c4)CCN(C)[C@H]3C2)cc1.
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-methoxyphenyl)methyl]thiourea?
The InChIKey is HMZIWRCOZRQRNW-PSUQPPDWSA-N. The full InChI is InChI=1S/C26H35N3O3S/c1-29-14-13-26(19-7-10-22(31-3)23(15-19)32-4)12-11-20(16-24(26)29)28-25(33)27-17-18-5-8-21(30-2)9-6-18/h5-10,15,20,24H,11-14,16-17H2,1-4H3,(H2,27,28,33)/t20-,24+,26+/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-methoxyphenyl)methyl]thiourea?
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 has a molecular weight of 469.65 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 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-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 11273258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).