1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C20H30N4OS — CID 146394313

About 1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 146394313) has the molecular formula C20H30N4OS and a molecular weight of 374.55 g/mol. Its IUPAC name is 1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

• Compound Name: 1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
• PubChem CID: 146394313
• Molecular Formula: C20H30N4OS
• Molecular Weight: 374.55 g/mol
• Exact Mass: 374.21
• IUPAC Name: 1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
• SMILES: CN(C)CC1CCCN1SNC(=O)Nc1c2c(cc3c1CCC3)CCC2
• InChI: InChI=1S/C20H30N4OS/c1-23(2)13-16-8-5-11-24(16)26-22-20(25)21-19-17-9-3-6-14(17)12-15-7-4-10-18(15)19/h12,16H,3-11,13H2,1-2H3,(H2,21,22,25)
• InChIKey: NYRCCYZMXLKGFT-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 47.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.55
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?

The IUPAC name of 1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 146394313) is 1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

What is the SMILES notation for 1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?

The canonical SMILES for 1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CN(C)CC1CCCN1SNC(=O)Nc1c2c(cc3c1CCC3)CCC2.

What is the InChIKey of 1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?

The InChIKey is NYRCCYZMXLKGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS/c1-23(2)13-16-8-5-11-24(16)26-22-20(25)21-19-17-9-3-6-14(17)12-15-7-4-10-18(15)19/h12,16H,3-11,13H2,1-2H3,(H2,21,22,25).

What are the key properties of 1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?

1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 374.55 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 146394313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).