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

C24H39N3O2S — CID 11364833

IUPAC1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-hexylthiourea
SMILESCCCCCCNC(=S)N[C@@H]1CC[C@@]2(c3ccc(OC)c(OC)c3)CCN(C)[C@H]2C1
InChIInChI=1S/C24H39N3O2S/c1-5-6-7-8-14-25-23(30)26-19-11-12-24(13-15-27(2)22(24)17-19)18-9-10-20(28-3)21(16-18)29-4/h9-10,16,19,22H,5-8,11-15,17H2,1-4H3,(H2,25,26,30)/t19-,22+,24+/m1/s1
InChIKeyHBFQALPEZFYFSP-UCFCWBNQSA-N
MW433.66 g/mol
LogP4.24
Rot. Bonds9

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

1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-hexylthiourea (PubChem CID 11364833) has the molecular formula C24H39N3O2S and a molecular weight of 433.66 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-hexylthiourea.

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-hexylthiourea
PubChem CID11364833
Molecular FormulaC24H39N3O2S
Molecular Weight433.66 g/mol
Exact Mass433.28
IUPAC Name1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-hexylthiourea
SMILESCCCCCCNC(=S)N[C@@H]1CC[C@@]2(c3ccc(OC)c(OC)c3)CCN(C)[C@H]2C1
InChIInChI=1S/C24H39N3O2S/c1-5-6-7-8-14-25-23(30)26-19-11-12-24(13-15-27(2)22(24)17-19)18-9-10-20(28-3)21(16-18)29-4/h9-10,16,19,22H,5-8,11-15,17H2,1-4H3,(H2,25,26,30)/t19-,22+,24+/m1/s1
InChIKeyHBFQALPEZFYFSP-UCFCWBNQSA-N
XLogP4.24
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.66
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-methoxyphenyl)methyl]thiourea
CID 11273258
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
ethyl 2-[[(3aS,6R,7aS)-6-(butylcarbamothioylamino)-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]cyclopropane-1-carboxylate
CID 11157941
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,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-[3a-(3,4-dimethoxyphenyl)-1-(3-phenylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea
CID 72759062
N-[(3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-5-chloropentanamide
CID 171567453
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,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,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
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

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-hexylthiourea?
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-hexylthiourea (CID 11364833) is 1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-hexylthiourea.
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-hexylthiourea?
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-hexylthiourea is CCCCCCNC(=S)N[C@@H]1CC[C@@]2(c3ccc(OC)c(OC)c3)CCN(C)[C@H]2C1.
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-hexylthiourea?
The InChIKey is HBFQALPEZFYFSP-UCFCWBNQSA-N. The full InChI is InChI=1S/C24H39N3O2S/c1-5-6-7-8-14-25-23(30)26-19-11-12-24(13-15-27(2)22(24)17-19)18-9-10-20(28-3)21(16-18)29-4/h9-10,16,19,22H,5-8,11-15,17H2,1-4H3,(H2,25,26,30)/t19-,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-hexylthiourea?
1-[(3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-hexylthiourea has a molecular weight of 433.66 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 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-hexylthiourea is sourced from PubChem (CID 11364833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).