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

C17H17F3N4OS — CID 146269296

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(trifluoromethyl)pyrazol-3-yl]sulfanylurea
SMILESO=C(NSc1ccn(C(F)(F)F)n1)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C17H17F3N4OS/c18-17(19,20)24-8-7-14(22-24)26-23-16(25)21-15-12-5-1-3-10(12)9-11-4-2-6-13(11)15/h7-9H,1-6H2,(H2,21,23,25)
InChIKeyVBZKLXILHXEMFN-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.17
Rot. Bonds3

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

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(trifluoromethyl)pyrazol-3-yl]sulfanylurea (PubChem CID 146269296) has the molecular formula C17H17F3N4OS and a molecular weight of 382.41 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(trifluoromethyl)pyrazol-3-yl]sulfanylurea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(trifluoromethyl)pyrazol-3-yl]sulfanylurea
PubChem CID146269296
Molecular FormulaC17H17F3N4OS
Molecular Weight382.41 g/mol
Exact Mass382.11
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(trifluoromethyl)pyrazol-3-yl]sulfanylurea
SMILESO=C(NSc1ccn(C(F)(F)F)n1)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C17H17F3N4OS/c18-17(19,20)24-8-7-14(22-24)26-23-16(25)21-15-12-5-1-3-10(12)9-11-4-2-6-13(11)15/h7-9H,1-6H2,(H2,21,23,25)
InChIKeyVBZKLXILHXEMFN-UHFFFAOYSA-N
XLogP4.17
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxypropyl)pyrazol-3-yl]sulfanylurea
CID 138532523
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
1-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylsulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 145139672
1-(3-cyanopyrazin-2-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137404363
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanyl-N,N-bis(2-hydroxyethyl)-1-methylpyrazole-5-carboxamide
CID 142529476
1-(3-cyanophenyl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 167062764
cyanamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxyphenyl)sulfanylurea
CID 142490276
1-(1-cyclobutylpyrazol-3-yl)sulfanyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 142529183
2-chloro-6-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide
CID 155744561
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1-methylpyrazol-3-yl)sulfinylurea
CID 146318114
1-[benzyl-[[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methyl]sulfamoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 130356320
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-(3,3,3-trifluoropropylamino)propylsulfonyl]urea
CID 142529644

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(trifluoromethyl)pyrazol-3-yl]sulfanylurea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(trifluoromethyl)pyrazol-3-yl]sulfanylurea (CID 146269296) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(trifluoromethyl)pyrazol-3-yl]sulfanylurea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(trifluoromethyl)pyrazol-3-yl]sulfanylurea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(trifluoromethyl)pyrazol-3-yl]sulfanylurea is O=C(NSc1ccn(C(F)(F)F)n1)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(trifluoromethyl)pyrazol-3-yl]sulfanylurea?
The InChIKey is VBZKLXILHXEMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4OS/c18-17(19,20)24-8-7-14(22-24)26-23-16(25)21-15-12-5-1-3-10(12)9-11-4-2-6-13(11)15/h7-9H,1-6H2,(H2,21,23,25).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(trifluoromethyl)pyrazol-3-yl]sulfanylurea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(trifluoromethyl)pyrazol-3-yl]sulfanylurea has a molecular weight of 382.41 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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-[1-(trifluoromethyl)pyrazol-3-yl]sulfanylurea is sourced from PubChem (CID 146269296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).