3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylthiophene-2-carboxamide

C18H18FN3O2S2 — CID 155744604

IUPAC3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylthiophene-2-carboxamide
SMILESNC(=O)c1sccc1SNC(=O)Nc1c2c(c(F)c3c1CCC3)CCC2
InChIInChI=1S/C18H18FN3O2S2/c19-14-9-3-1-5-11(9)15(12-6-2-4-10(12)14)21-18(24)22-26-13-7-8-25-16(13)17(20)23/h7-8H,1-6H2,(H2,20,23)(H2,21,22,24)
InChIKeyVXUZONYIVSWFPH-UHFFFAOYSA-N
MW391.49 g/mol
LogP3.79
Rot. Bonds4

About 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylthiophene-2-carboxamide

3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylthiophene-2-carboxamide (PubChem CID 155744604) has the molecular formula C18H18FN3O2S2 and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylthiophene-2-carboxamide
PubChem CID155744604
Molecular FormulaC18H18FN3O2S2
Molecular Weight391.49 g/mol
Exact Mass391.08
IUPAC Name3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylthiophene-2-carboxamide
SMILESNC(=O)c1sccc1SNC(=O)Nc1c2c(c(F)c3c1CCC3)CCC2
InChIInChI=1S/C18H18FN3O2S2/c19-14-9-3-1-5-11(9)15(12-6-2-4-10(12)14)21-18(24)22-26-13-7-8-25-16(13)17(20)23/h7-8H,1-6H2,(H2,20,23)(H2,21,22,24)
InChIKeyVXUZONYIVSWFPH-UHFFFAOYSA-N
XLogP3.79
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.79
H-Bond Donors ≤ 53
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-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea
CID 137453041
cyanamide;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4-methoxyphenyl)sulfanylurea
CID 142490276
1-[amino-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-oxo-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea
CID 146611286
1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 146318064
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylsulfanylthiophene-2-carboxamide
CID 120883730
3-methylsulfanyl-N-(2-phenyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)thiophene-2-carboxamide;hydrochloride
CID 86775123
1-(3-cyanophenyl)sulfanyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 167062764
8-fluoro-N-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-amine
CID 154027020
4,5-dihydrothieno[3,2-d][1]benzoxepine-8-carboxamide
CID 90691180
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
3-(difluoromethylsulfanyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)thiophene-2-carboxamide
CID 120881386
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(2-hydroxypropyl)pyrazol-3-yl]sulfanylurea
CID 138532523

Frequently Asked Questions

What is the IUPAC name of 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylthiophene-2-carboxamide?
The IUPAC name of 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylthiophene-2-carboxamide (CID 155744604) is 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylthiophene-2-carboxamide.
What is the SMILES notation for 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylthiophene-2-carboxamide?
The canonical SMILES for 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylthiophene-2-carboxamide is NC(=O)c1sccc1SNC(=O)Nc1c2c(c(F)c3c1CCC3)CCC2.
What is the InChIKey of 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylthiophene-2-carboxamide?
The InChIKey is VXUZONYIVSWFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S2/c19-14-9-3-1-5-11(9)15(12-6-2-4-10(12)14)21-18(24)22-26-13-7-8-25-16(13)17(20)23/h7-8H,1-6H2,(H2,20,23)(H2,21,22,24).
What are the key properties of 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylthiophene-2-carboxamide?
3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylthiophene-2-carboxamide has a molecular weight of 391.49 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylamino]sulfanylthiophene-2-carboxamide is sourced from PubChem (CID 155744604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).