1-(3-cyanopyrazin-2-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C18H17N5OS — CID 137404363

IUPAC1-(3-cyanopyrazin-2-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESN#Cc1nccnc1SNC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C18H17N5OS/c19-10-15-17(21-8-7-20-15)25-23-18(24)22-16-13-5-1-3-11(13)9-12-4-2-6-14(12)16/h7-9H,1-6H2,(H2,22,23,24)
InChIKeyBFMBAISHCUXHAU-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.15
Rot. Bonds3

About 1-(3-cyanopyrazin-2-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-(3-cyanopyrazin-2-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 137404363) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 1-(3-cyanopyrazin-2-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-(3-cyanopyrazin-2-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID137404363
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC Name1-(3-cyanopyrazin-2-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESN#Cc1nccnc1SNC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C18H17N5OS/c19-10-15-17(21-8-7-20-15)25-23-18(24)22-16-13-5-1-3-11(13)9-12-4-2-6-14(12)16/h7-9H,1-6H2,(H2,22,23,24)
InChIKeyBFMBAISHCUXHAU-UHFFFAOYSA-N
XLogP3.15
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-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-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(trifluoromethyl)pyrazol-3-yl]sulfanylurea
CID 146269296
1-(5-cyano-1,3-dioxo-1,2-benzothiazol-1-yl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155431887
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
CID 175753214
CID 175753214
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)butanedioic acid
CID 146503701
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-(2-hydroxypropyl)pyrazol-3-yl]sulfanylurea
CID 138532523
methyl (2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-pyrazin-2-ylpropanoate
CID 146558910

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanopyrazin-2-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-(3-cyanopyrazin-2-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 137404363) is 1-(3-cyanopyrazin-2-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-(3-cyanopyrazin-2-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-(3-cyanopyrazin-2-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is N#Cc1nccnc1SNC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1-(3-cyanopyrazin-2-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is BFMBAISHCUXHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c19-10-15-17(21-8-7-20-15)25-23-18(24)22-16-13-5-1-3-11(13)9-12-4-2-6-14(12)16/h7-9H,1-6H2,(H2,22,23,24).
What are the key properties of 1-(3-cyanopyrazin-2-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-(3-cyanopyrazin-2-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 351.44 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanopyrazin-2-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 137404363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).