1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-prop-1-en-2-ylfuran-2-yl)sulfanylurea

C20H22N2O2S — CID 166777586

IUPAC1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-prop-1-en-2-ylfuran-2-yl)sulfanylurea
SMILESC=C(C)c1coc(SNC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIInChI=1S/C20H22N2O2S/c1-12(2)15-10-18(24-11-15)25-22-20(23)21-19-16-7-3-5-13(16)9-14-6-4-8-17(14)19/h9-11H,1,3-8H2,2H3,(H2,21,22,23)
InChIKeyDEHLQWOXRXOKRG-UHFFFAOYSA-N
MW354.48 g/mol
LogP5.12
Rot. Bonds4

About 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-prop-1-en-2-ylfuran-2-yl)sulfanylurea

1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-prop-1-en-2-ylfuran-2-yl)sulfanylurea (PubChem CID 166777586) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-prop-1-en-2-ylfuran-2-yl)sulfanylurea.

Molecular Properties

Compound Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-prop-1-en-2-ylfuran-2-yl)sulfanylurea
PubChem CID166777586
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-prop-1-en-2-ylfuran-2-yl)sulfanylurea
SMILESC=C(C)c1coc(SNC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIInChI=1S/C20H22N2O2S/c1-12(2)15-10-18(24-11-15)25-22-20(23)21-19-16-7-3-5-13(16)9-14-6-4-8-17(14)19/h9-11H,1,3-8H2,2H3,(H2,21,22,23)
InChIKeyDEHLQWOXRXOKRG-UHFFFAOYSA-N
XLogP5.12
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.48
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 159213474
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
cyanamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxyphenyl)sulfanylurea
CID 142490276
CID 174088147
CID 174088147
1-(3-cyanophenyl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 167062764
1-[1-(dimethylamino)propan-2-yl-methylamino]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146395361
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-methoxyethyl(methyl)amino]sulfanylurea
CID 153403844
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(trifluoromethyl)pyrazol-3-yl]sulfanylurea
CID 146269296
2-chloro-6-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide
CID 155744561
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanyl-N,N-bis(2-hydroxyethyl)-1-methylpyrazole-5-carboxamide
CID 142529476

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-prop-1-en-2-ylfuran-2-yl)sulfanylurea?
The IUPAC name of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-prop-1-en-2-ylfuran-2-yl)sulfanylurea (CID 166777586) is 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-prop-1-en-2-ylfuran-2-yl)sulfanylurea.
What is the SMILES notation for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-prop-1-en-2-ylfuran-2-yl)sulfanylurea?
The canonical SMILES for 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-prop-1-en-2-ylfuran-2-yl)sulfanylurea is C=C(C)c1coc(SNC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1.
What is the InChIKey of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-prop-1-en-2-ylfuran-2-yl)sulfanylurea?
The InChIKey is DEHLQWOXRXOKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-12(2)15-10-18(24-11-15)25-22-20(23)21-19-16-7-3-5-13(16)9-14-6-4-8-17(14)19/h9-11H,1,3-8H2,2H3,(H2,21,22,23).
What are the key properties of 1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-prop-1-en-2-ylfuran-2-yl)sulfanylurea?
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-prop-1-en-2-ylfuran-2-yl)sulfanylurea has a molecular weight of 354.48 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 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-(4-prop-1-en-2-ylfuran-2-yl)sulfanylurea is sourced from PubChem (CID 166777586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).