1-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylsulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C21H23N3OS — CID 145139672

IUPAC1-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylsulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESO=C(NSc1cnc2c(c1)CCC2)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C21H23N3OS/c25-21(24-26-16-11-15-6-3-9-19(15)22-12-16)23-20-17-7-1-4-13(17)10-14-5-2-8-18(14)20/h10-12H,1-9H2,(H2,23,24,25)
InChIKeyHFLOPTNBLCBXAD-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.38
Rot. Bonds3

About 1-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylsulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylsulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 145139672) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylsulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylsulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID145139672
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name1-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylsulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESO=C(NSc1cnc2c(c1)CCC2)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C21H23N3OS/c25-21(24-26-16-11-15-6-3-9-19(15)22-12-16)23-20-17-7-1-4-13(17)10-14-5-2-8-18(14)20/h10-12H,1-9H2,(H2,23,24,25)
InChIKeyHFLOPTNBLCBXAD-UHFFFAOYSA-N
XLogP4.38
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.38
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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Launch Full Analysis

Related Compounds

1-(3-cyanopyrazin-2-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137404363
1-(3-cyanophenyl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 167062764
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(trifluoromethyl)pyrazol-3-yl]sulfanylurea
CID 146269296
cyanamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxyphenyl)sulfanylurea
CID 142490276
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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-prop-1-en-2-ylfuran-2-yl)sulfanylurea
CID 166777586
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpyrimidin-2-yl)sulfonylurea
CID 137403388
1-[1-(dimethylamino)propan-2-yl-methylamino]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146395361
2-chloro-6-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide
CID 155744561
6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid;hydrochloride
CID 66815672
1-(1-ethenylpiperidin-4-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 166854784

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylsulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 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) is 1-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylsulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylsulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylsulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is O=C(NSc1cnc2c(c1)CCC2)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylsulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is HFLOPTNBLCBXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c25-21(24-26-16-11-15-6-3-9-19(15)22-12-16)23-20-17-7-1-4-13(17)10-14-5-2-8-18(14)20/h10-12H,1-9H2,(H2,23,24,25).
What are the key properties of 1-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylsulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylsulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 365.50 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylsulfanyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 145139672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).