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

C20H19N3OS — CID 167062764

IUPAC1-(3-cyanophenyl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESN#Cc1cccc(SNC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIInChI=1S/C20H19N3OS/c21-12-13-4-1-7-16(10-13)25-23-20(24)22-19-17-8-2-5-14(17)11-15-6-3-9-18(15)19/h1,4,7,10-11H,2-3,5-6,8-9H2,(H2,22,23,24)
InChIKeyPHXDKYPWXCFPQR-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.36
Rot. Bonds3

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

1-(3-cyanophenyl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 167062764) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-(3-cyanophenyl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID167062764
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name1-(3-cyanophenyl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESN#Cc1cccc(SNC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIInChI=1S/C20H19N3OS/c21-12-13-4-1-7-16(10-13)25-23-20(24)22-19-17-8-2-5-14(17)11-15-6-3-9-18(15)19/h1,4,7,10-11H,2-3,5-6,8-9H2,(H2,22,23,24)
InChIKeyPHXDKYPWXCFPQR-UHFFFAOYSA-N
XLogP4.36
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.36
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

cyanamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxyphenyl)sulfanylurea
CID 142490276
1-(3-cyanopyrazin-2-yl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 137404363
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
2-chloro-6-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide
CID 155744561
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
5-cyano-2-formamidosulfanylbenzamide;N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine
CID 155744634
ethyl 3-(3-cyanophenyl)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyloxy)propanoate
CID 170188196
3-cyano-N-(2,3-dihydro-1H-inden-5-yl)benzamide
CID 2635737
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-[N-cyano-S-(3-fluorophenyl)sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 142490231
1-[1-(dimethylamino)propan-2-yl-methylamino]sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146395361
(2R)-2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 146503660

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-(3-cyanophenyl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 167062764) is 1-(3-cyanophenyl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-(3-cyanophenyl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-(3-cyanophenyl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is N#Cc1cccc(SNC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1.
What is the InChIKey of 1-(3-cyanophenyl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is PHXDKYPWXCFPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c21-12-13-4-1-7-16(10-13)25-23-20(24)22-19-17-8-2-5-14(17)11-15-6-3-9-18(15)19/h1,4,7,10-11H,2-3,5-6,8-9H2,(H2,22,23,24).
What are the key properties of 1-(3-cyanophenyl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-(3-cyanophenyl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 349.46 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 167062764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).