1-[(3aS,6R,7aR)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-tert-butylthiourea

C27H35N3O2S — CID 91302453

IUPAC1-[(3aS,6R,7aR)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-tert-butylthiourea
SMILESCC(C)(C)NC(=S)N[C@@H]1CC[C@@]2(c3ccc4c(c3)OCO4)CCN(Cc3ccccc3)[C@@H]2C1
InChIInChI=1S/C27H35N3O2S/c1-26(2,3)29-25(33)28-21-11-12-27(20-9-10-22-23(15-20)32-18-31-22)13-14-30(24(27)16-21)17-19-7-5-4-6-8-19/h4-10,15,21,24H,11-14,16-18H2,1-3H3,(H2,28,29,33)/t21-,24-,27+/m1/s1
InChIKeyQPGURLRDBDHPPN-DBTWGZIYSA-N
MW465.66 g/mol
LogP4.74
Rot. Bonds4

About 1-[(3aS,6R,7aR)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-tert-butylthiourea

1-[(3aS,6R,7aR)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-tert-butylthiourea (PubChem CID 91302453) has the molecular formula C27H35N3O2S and a molecular weight of 465.66 g/mol. Its IUPAC name is 1-[(3aS,6R,7aR)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-tert-butylthiourea.

Molecular Properties

Compound Name1-[(3aS,6R,7aR)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-tert-butylthiourea
PubChem CID91302453
Molecular FormulaC27H35N3O2S
Molecular Weight465.66 g/mol
Exact Mass465.24
IUPAC Name1-[(3aS,6R,7aR)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-tert-butylthiourea
SMILESCC(C)(C)NC(=S)N[C@@H]1CC[C@@]2(c3ccc4c(c3)OCO4)CCN(Cc3ccccc3)[C@@H]2C1
InChIInChI=1S/C27H35N3O2S/c1-26(2,3)29-25(33)28-21-11-12-27(20-9-10-22-23(15-20)32-18-31-22)13-14-30(24(27)16-21)17-19-7-5-4-6-8-19/h4-10,15,21,24H,11-14,16-18H2,1-3H3,(H2,28,29,33)/t21-,24-,27+/m1/s1
InChIKeyQPGURLRDBDHPPN-DBTWGZIYSA-N
XLogP4.74
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.66
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3aS,6R,7aR)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-tert-butylthiourea with MolForge

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Related Compounds

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-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-prop-2-enylurea;hydrochloride
CID 11259941
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,7aS)-1-benzyl-3a-(3,4-dimethoxyphenyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-butan-2-ylthiourea
CID 11273383
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,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-[(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-[3a-(3,4-dimethoxyphenyl)-1-(3-phenylpropyl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-benzylthiourea
CID 72759062
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-amino-3-(1-benzyl-2-methylpiperidin-4-yl)thiourea
CID 130834689

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6R,7aR)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-tert-butylthiourea?
The IUPAC name of 1-[(3aS,6R,7aR)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-tert-butylthiourea (CID 91302453) is 1-[(3aS,6R,7aR)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-tert-butylthiourea.
What is the SMILES notation for 1-[(3aS,6R,7aR)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-tert-butylthiourea?
The canonical SMILES for 1-[(3aS,6R,7aR)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-tert-butylthiourea is CC(C)(C)NC(=S)N[C@@H]1CC[C@@]2(c3ccc4c(c3)OCO4)CCN(Cc3ccccc3)[C@@H]2C1.
What is the InChIKey of 1-[(3aS,6R,7aR)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-tert-butylthiourea?
The InChIKey is QPGURLRDBDHPPN-DBTWGZIYSA-N. The full InChI is InChI=1S/C27H35N3O2S/c1-26(2,3)29-25(33)28-21-11-12-27(20-9-10-22-23(15-20)32-18-31-22)13-14-30(24(27)16-21)17-19-7-5-4-6-8-19/h4-10,15,21,24H,11-14,16-18H2,1-3H3,(H2,28,29,33)/t21-,24-,27+/m1/s1.
What are the key properties of 1-[(3aS,6R,7aR)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-tert-butylthiourea?
1-[(3aS,6R,7aR)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-tert-butylthiourea has a molecular weight of 465.66 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6R,7aR)-3a-(1,3-benzodioxol-5-yl)-1-benzyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-tert-butylthiourea is sourced from PubChem (CID 91302453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).