1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-butan-2-ylthiourea

C28H39N3O2S — CID 11273383

IUPAC1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-butan-2-ylthiourea
SMILESCCC(C)NC(=S)N[C@@H]1CC[C@@]2(c3ccc(OC)c(OC)c3)CCN(Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C28H39N3O2S/c1-5-20(2)29-27(34)30-23-13-14-28(22-11-12-24(32-3)25(17-22)33-4)15-16-31(26(28)18-23)19-21-9-7-6-8-10-21/h6-12,17,20,23,26H,5,13-16,18-19H2,1-4H3,(H2,29,30,34)/t20?,23-,26+,28+/m1/s1
InChIKeyKPALUJYOEPPCQX-QMZOZJEYSA-N
MW481.71 g/mol
LogP5.03
Rot. Bonds8

About 1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-butan-2-ylthiourea

1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-butan-2-ylthiourea (PubChem CID 11273383) has the molecular formula C28H39N3O2S and a molecular weight of 481.71 g/mol. Its IUPAC name is 1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-butan-2-ylthiourea.

Molecular Properties

Compound Name1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-butan-2-ylthiourea
PubChem CID11273383
Molecular FormulaC28H39N3O2S
Molecular Weight481.71 g/mol
Exact Mass481.28
IUPAC Name1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-butan-2-ylthiourea
SMILESCCC(C)NC(=S)N[C@@H]1CC[C@@]2(c3ccc(OC)c(OC)c3)CCN(Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C28H39N3O2S/c1-5-20(2)29-27(34)30-23-13-14-28(22-11-12-24(32-3)25(17-22)33-4)15-16-31(26(28)18-23)19-21-9-7-6-8-10-21/h6-12,17,20,23,26H,5,13-16,18-19H2,1-4H3,(H2,29,30,34)/t20?,23-,26+,28+/m1/s1
InChIKeyKPALUJYOEPPCQX-QMZOZJEYSA-N
XLogP5.03
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.71
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[4-(dimethylamino)phenyl]thiourea
CID 11354319
1-[(3aS,6S,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylurea
CID 11282040
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-[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-[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)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
CID 91508051
1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-(2,6-dichloro-4-pyridinyl)urea;2,2,2-trifluoroacetic acid
CID 87979194
1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylthiourea
CID 11363488
1-[(3aS,6R,7aS)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-ethylthiourea;hydrochloride
CID 11363487
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-butan-2-ylthiourea?
The IUPAC name of 1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-butan-2-ylthiourea (CID 11273383) is 1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-butan-2-ylthiourea.
What is the SMILES notation for 1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-butan-2-ylthiourea?
The canonical SMILES for 1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-butan-2-ylthiourea is CCC(C)NC(=S)N[C@@H]1CC[C@@]2(c3ccc(OC)c(OC)c3)CCN(Cc3ccccc3)[C@H]2C1.
What is the InChIKey of 1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-butan-2-ylthiourea?
The InChIKey is KPALUJYOEPPCQX-QMZOZJEYSA-N. The full InChI is InChI=1S/C28H39N3O2S/c1-5-20(2)29-27(34)30-23-13-14-28(22-11-12-24(32-3)25(17-22)33-4)15-16-31(26(28)18-23)19-21-9-7-6-8-10-21/h6-12,17,20,23,26H,5,13-16,18-19H2,1-4H3,(H2,29,30,34)/t20?,23-,26+,28+/m1/s1.
What are the key properties of 1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-butan-2-ylthiourea?
1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-butan-2-ylthiourea has a molecular weight of 481.71 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6R,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-butan-2-ylthiourea is sourced from PubChem (CID 11273383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).