1-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C21H30N4OS — CID 146394415

IUPAC1-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCCN1C2CCC1CN(SNC(=O)Nc1c3c(cc4c1CCC4)CCC3)C2
InChIInChI=1S/C21H30N4OS/c1-2-25-16-9-10-17(25)13-24(12-16)27-23-21(26)22-20-18-7-3-5-14(18)11-15-6-4-8-19(15)20/h11,16-17H,2-10,12-13H2,1H3,(H2,22,23,26)
InChIKeyVGLQFRLMPXIGPB-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.52
Rot. Bonds4

About 1-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 146394415) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 1-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID146394415
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name1-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCCN1C2CCC1CN(SNC(=O)Nc1c3c(cc4c1CCC4)CCC3)C2
InChIInChI=1S/C21H30N4OS/c1-2-25-16-9-10-17(25)13-24(12-16)27-23-21(26)22-20-18-7-3-5-14(18)11-15-6-4-8-19(15)20/h11,16-17H,2-10,12-13H2,1H3,(H2,22,23,26)
InChIKeyVGLQFRLMPXIGPB-UHFFFAOYSA-N
XLogP3.52
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-(1-ethylpiperidin-4-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137403786
ethane;1-(1-ethylpiperidin-4-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142513193
1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146394313
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methylsulfamoyl]urea
CID 164793573
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-2-ylmethyl)azetidin-3-yl]sulfanylurea
CID 137403856
CID 175724048
CID 175724048
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-methoxyethyl(methyl)amino]sulfanylurea
CID 153403844
1-[1-(dimethylamino)propan-2-yl-methylamino]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146395361
(1S,5R)-9-ethyl-N-[(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)methyl]-9-azabicyclo[3.3.1]nonane-3-sulfonamide
CID 155120721
1-(cyclopropylmethylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154593397
1-(1-cyclohexylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137403138

Frequently Asked Questions

What is the IUPAC name of 1-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 146394415) is 1-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CCN1C2CCC1CN(SNC(=O)Nc1c3c(cc4c1CCC4)CCC3)C2.
What is the InChIKey of 1-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is VGLQFRLMPXIGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c1-2-25-16-9-10-17(25)13-24(12-16)27-23-21(26)22-20-18-7-3-5-14(18)11-15-6-4-8-19(15)20/h11,16-17H,2-10,12-13H2,1H3,(H2,22,23,26).
What are the key properties of 1-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 386.57 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8-ethyl-3,8-diazabicyclo[3.2.1]octan-3-yl)sulfanyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 146394415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).