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

C22H25N5O3S — CID 142490216

IUPAC1-[N-cyano-S-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC(C)(O)c1cncc(S(=O)(=NC#N)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIInChI=1S/C22H25N5O3S/c1-22(2,29)16-10-17(12-24-11-16)31(30,25-13-23)27-21(28)26-20-18-7-3-5-14(18)9-15-6-4-8-19(15)20/h9-12,29H,3-8H2,1-2H3,(H2,25,26,27,28,30)
InChIKeyGLBXEHSDYAAEQT-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.33
Rot. Bonds4

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

1-[N-cyano-S-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 142490216) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 1-[N-cyano-S-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[N-cyano-S-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID142490216
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name1-[N-cyano-S-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCC(C)(O)c1cncc(S(=O)(=NC#N)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIInChI=1S/C22H25N5O3S/c1-22(2,29)16-10-17(12-24-11-16)31(30,25-13-23)27-21(28)26-20-18-7-3-5-14(18)9-15-6-4-8-19(15)20/h9-12,29H,3-8H2,1-2H3,(H2,25,26,27,28,30)
InChIKeyGLBXEHSDYAAEQT-UHFFFAOYSA-N
XLogP3.33
TPSA127.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[N-cyano-S-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 142490216) is 1-[N-cyano-S-[5-(2-hydroxypropan-2-yl)-3-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-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[N-cyano-S-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CC(C)(O)c1cncc(S(=O)(=NC#N)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1.
What is the InChIKey of 1-[N-cyano-S-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is GLBXEHSDYAAEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-22(2,29)16-10-17(12-24-11-16)31(30,25-13-23)27-21(28)26-20-18-7-3-5-14(18)9-15-6-4-8-19(15)20/h9-12,29H,3-8H2,1-2H3,(H2,25,26,27,28,30).
What are the key properties of 1-[N-cyano-S-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[N-cyano-S-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 439.54 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-cyano-S-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 142490216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).