1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfanylurea

C21H30N4OS — CID 146395392

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfanylurea
SMILESO=C(NSN1CCC(N2CCCC2)C1)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C21H30N4OS/c26-21(23-27-25-12-9-17(14-25)24-10-1-2-11-24)22-20-18-7-3-5-15(18)13-16-6-4-8-19(16)20/h13,17H,1-12,14H2,(H2,22,23,26)
InChIKeyFZKOXPBVLIVKOQ-UHFFFAOYSA-N
MW386.57 g/mol
LogP3.52
Rot. Bonds4

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfanylurea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfanylurea (PubChem CID 146395392) has the molecular formula C21H30N4OS and a molecular weight of 386.57 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfanylurea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfanylurea
PubChem CID146395392
Molecular FormulaC21H30N4OS
Molecular Weight386.57 g/mol
Exact Mass386.21
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfanylurea
SMILESO=C(NSN1CCC(N2CCCC2)C1)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C21H30N4OS/c26-21(23-27-25-12-9-17(14-25)24-10-1-2-11-24)22-20-18-7-3-5-15(18)13-16-6-4-8-19(16)20/h13,17H,1-12,14H2,(H2,22,23,26)
InChIKeyFZKOXPBVLIVKOQ-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

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-ethylpiperidin-4-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137403786
1-(1-cyclopropylpyrrolidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;molecular hydrogen
CID 142513099
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-2-ylmethyl)azetidin-3-yl]sulfanylurea
CID 137403856
1-(1-cyclohexylazetidin-3-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137403138
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxetan-3-yl)azetidin-3-yl]sulfinylurea
CID 142513151
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-piperidin-1-ylsulfonylurea
CID 130356216
1-(cyclopropylmethylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 154593397
1-[1-(cyclopropylmethyl)azetidin-3-yl]sulfinyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142513206
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methylpiperidin-1-yl)sulfonylurea
CID 130356337
potassium 1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl-[1-(1-methylazetidin-3-yl)piperidin-4-yl]sulfonylazanide
CID 155658633
1-[3-(azetidin-1-yl)pyrrolidin-1-yl]sulfonyl-3-[2-[4-[2-(tert-butylamino)ethylsulfamoylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacen-2-yl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
CID 146394246

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfanylurea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfanylurea (CID 146395392) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfanylurea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfanylurea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfanylurea is O=C(NSN1CCC(N2CCCC2)C1)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfanylurea?
The InChIKey is FZKOXPBVLIVKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS/c26-21(23-27-25-12-9-17(14-25)24-10-1-2-11-24)22-20-18-7-3-5-15(18)13-16-6-4-8-19(16)20/h13,17H,1-12,14H2,(H2,22,23,26).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfanylurea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfanylurea 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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)sulfanylurea is sourced from PubChem (CID 146395392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).