1-[N-cyano-S-(6-methyl-2-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C20H21N5O2S — CID 142490228

IUPAC1-[N-cyano-S-(6-methyl-2-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCc1cccc(S(=O)(=NC#N)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIInChI=1S/C20H21N5O2S/c1-13-5-2-10-18(23-13)28(27,22-12-21)25-20(26)24-19-16-8-3-6-14(16)11-15-7-4-9-17(15)19/h2,5,10-11H,3-4,6-9H2,1H3,(H2,22,24,25,26,27)
InChIKeyPXWRHZBCJNIODS-UHFFFAOYSA-N
MW395.49 g/mol
LogP3.41
Rot. Bonds3

About 1-[N-cyano-S-(6-methyl-2-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[N-cyano-S-(6-methyl-2-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 142490228) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 1-[N-cyano-S-(6-methyl-2-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[N-cyano-S-(6-methyl-2-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID142490228
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name1-[N-cyano-S-(6-methyl-2-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCc1cccc(S(=O)(=NC#N)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIInChI=1S/C20H21N5O2S/c1-13-5-2-10-18(23-13)28(27,22-12-21)25-20(26)24-19-16-8-3-6-14(16)11-15-7-4-9-17(15)19/h2,5,10-11H,3-4,6-9H2,1H3,(H2,22,24,25,26,27)
InChIKeyPXWRHZBCJNIODS-UHFFFAOYSA-N
XLogP3.41
TPSA107.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[N-cyano-S-(6-methyl-2-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[N-cyano-S-(6-methyl-2-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 142490228) is 1-[N-cyano-S-(6-methyl-2-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[N-cyano-S-(6-methyl-2-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[N-cyano-S-(6-methyl-2-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is Cc1cccc(S(=O)(=NC#N)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1.
What is the InChIKey of 1-[N-cyano-S-(6-methyl-2-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is PXWRHZBCJNIODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-13-5-2-10-18(23-13)28(27,22-12-21)25-20(26)24-19-16-8-3-6-14(16)11-15-7-4-9-17(15)19/h2,5,10-11H,3-4,6-9H2,1H3,(H2,22,24,25,26,27).
What are the key properties of 1-[N-cyano-S-(6-methyl-2-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[N-cyano-S-(6-methyl-2-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 395.49 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-cyano-S-(6-methyl-2-pyridinyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 142490228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).