ethane;1-(1-ethylpiperidin-4-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C22H35N3OS — CID 142513193

IUPACethane;1-(1-ethylpiperidin-4-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC.CCN1CCC(SNC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1
InChIInChI=1S/C20H29N3OS.C2H6/c1-2-23-11-9-16(10-12-23)25-22-20(24)21-19-17-7-3-5-14(17)13-15-6-4-8-18(15)19;1-2/h13,16H,2-12H2,1H3,(H2,21,22,24);1-2H3
InChIKeyLOUNJKLZCJKGRQ-UHFFFAOYSA-N
MW389.61 g/mol
LogP4.94
Rot. Bonds4

About ethane;1-(1-ethylpiperidin-4-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

ethane;1-(1-ethylpiperidin-4-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 142513193) has the molecular formula C22H35N3OS and a molecular weight of 389.61 g/mol. Its IUPAC name is ethane;1-(1-ethylpiperidin-4-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Nameethane;1-(1-ethylpiperidin-4-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID142513193
Molecular FormulaC22H35N3OS
Molecular Weight389.61 g/mol
Exact Mass389.25
IUPAC Nameethane;1-(1-ethylpiperidin-4-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC.CCN1CCC(SNC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1
InChIInChI=1S/C20H29N3OS.C2H6/c1-2-23-11-9-16(10-12-23)25-22-20(24)21-19-17-7-3-5-14(17)13-15-6-4-8-18(15)19;1-2/h13,16H,2-12H2,1H3,(H2,21,22,24);1-2H3
InChIKeyLOUNJKLZCJKGRQ-UHFFFAOYSA-N
XLogP4.94
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.61
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(1-ethylpiperidin-4-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of ethane;1-(1-ethylpiperidin-4-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 142513193) is ethane;1-(1-ethylpiperidin-4-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for ethane;1-(1-ethylpiperidin-4-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for ethane;1-(1-ethylpiperidin-4-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CC.CCN1CCC(SNC(=O)Nc2c3c(cc4c2CCC4)CCC3)CC1.
What is the InChIKey of ethane;1-(1-ethylpiperidin-4-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is LOUNJKLZCJKGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3OS.C2H6/c1-2-23-11-9-16(10-12-23)25-22-20(24)21-19-17-7-3-5-14(17)13-15-6-4-8-18(15)19;1-2/h13,16H,2-12H2,1H3,(H2,21,22,24);1-2H3.
What are the key properties of ethane;1-(1-ethylpiperidin-4-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
ethane;1-(1-ethylpiperidin-4-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 389.61 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(1-ethylpiperidin-4-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 142513193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).