1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfanylurea

C20H26N4O2S — CID 146269297

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfanylurea
SMILESCn1nc(SNC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1C(C)(C)O
InChIInChI=1S/C20H26N4O2S/c1-20(2,26)16-11-17(22-24(16)3)27-23-19(25)21-18-14-8-4-6-12(14)10-13-7-5-9-15(13)18/h10-11,26H,4-9H2,1-3H3,(H2,21,23,25)
InChIKeyPAKVBKNZOAYQGQ-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.45
Rot. Bonds4

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfanylurea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfanylurea (PubChem CID 146269297) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfanylurea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfanylurea
PubChem CID146269297
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfanylurea
SMILESCn1nc(SNC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1C(C)(C)O
InChIInChI=1S/C20H26N4O2S/c1-20(2,26)16-11-17(22-24(16)3)27-23-19(25)21-18-14-8-4-6-12(14)10-13-7-5-9-15(13)18/h10-11,26H,4-9H2,1-3H3,(H2,21,23,25)
InChIKeyPAKVBKNZOAYQGQ-UHFFFAOYSA-N
XLogP3.45
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfanylurea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfanylurea (CID 146269297) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfanylurea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfanylurea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfanylurea is Cn1nc(SNC(=O)Nc2c3c(cc4c2CCC4)CCC3)cc1C(C)(C)O.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfanylurea?
The InChIKey is PAKVBKNZOAYQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c1-20(2,26)16-11-17(22-24(16)3)27-23-19(25)21-18-14-8-4-6-12(14)10-13-7-5-9-15(13)18/h10-11,26H,4-9H2,1-3H3,(H2,21,23,25).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfanylurea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfanylurea has a molecular weight of 386.52 g/mol, XLogP of 3.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfanylurea is sourced from PubChem (CID 146269297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).