1-(5-aminosulfanyl-1,3-thiazol-2-yl)ethanone;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea

C18H22N4O2S2 — CID 142522787

IUPAC1-(5-aminosulfanyl-1,3-thiazol-2-yl)ethanone;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
SMILESCC(=O)c1ncc(SN)s1.NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C13H16N2O.C5H6N2OS2/c14-13(16)15-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12;1-3(8)5-7-2-4(9-5)10-6/h7H,1-6H2,(H3,14,15,16);2H,6H2,1H3
InChIKeyHLNKVEPCYNZXGO-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.47
Rot. Bonds3

About 1-(5-aminosulfanyl-1,3-thiazol-2-yl)ethanone;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea

1-(5-aminosulfanyl-1,3-thiazol-2-yl)ethanone;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea (PubChem CID 142522787) has the molecular formula C18H22N4O2S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 1-(5-aminosulfanyl-1,3-thiazol-2-yl)ethanone;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea.

Molecular Properties

Compound Name1-(5-aminosulfanyl-1,3-thiazol-2-yl)ethanone;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
PubChem CID142522787
Molecular FormulaC18H22N4O2S2
Molecular Weight390.53 g/mol
Exact Mass390.12
IUPAC Name1-(5-aminosulfanyl-1,3-thiazol-2-yl)ethanone;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
SMILESCC(=O)c1ncc(SN)s1.NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C13H16N2O.C5H6N2OS2/c14-13(16)15-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12;1-3(8)5-7-2-4(9-5)10-6/h7H,1-6H2,(H3,14,15,16);2H,6H2,1H3
InChIKeyHLNKVEPCYNZXGO-UHFFFAOYSA-N
XLogP3.47
TPSA111.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;S-(1-methylcyclopropyl)thiohydroxylamine
CID 154660315
S-cyclobutylthiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
CID 154660432
S-(2,3-dihydro-1H-inden-2-yl)thiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
CID 154660326
5-aminosulfanyl-1,3-thiazole-2-carboxamide
CID 119093368
(E)-but-2-en-2-ol;hydroxylamine;(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 153395976
methanamine;2-(5-sulfanylthiophen-3-yl)propan-2-ol;2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylurea
CID 154662052
2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinamide;(7-oxo-2,3,5,6-tetrahydro-1H-s-indacen-4-yl)urea
CID 142522743
4-[(dimethylamino)methyl]benzenesulfinamide;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
CID 142522980
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-methoxypyrazin-2-yl)sulfonylurea
CID 155076516
1-(5-aminopyrazin-2-yl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 155076531
1-[amino-(2-tert-butyl-1,3-thiazol-5-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 167348293
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-sulfinylurea
CID 146515062

Frequently Asked Questions

What is the IUPAC name of 1-(5-aminosulfanyl-1,3-thiazol-2-yl)ethanone;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea?
The IUPAC name of 1-(5-aminosulfanyl-1,3-thiazol-2-yl)ethanone;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea (CID 142522787) is 1-(5-aminosulfanyl-1,3-thiazol-2-yl)ethanone;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea.
What is the SMILES notation for 1-(5-aminosulfanyl-1,3-thiazol-2-yl)ethanone;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea?
The canonical SMILES for 1-(5-aminosulfanyl-1,3-thiazol-2-yl)ethanone;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea is CC(=O)c1ncc(SN)s1.NC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1-(5-aminosulfanyl-1,3-thiazol-2-yl)ethanone;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea?
The InChIKey is HLNKVEPCYNZXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O.C5H6N2OS2/c14-13(16)15-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12;1-3(8)5-7-2-4(9-5)10-6/h7H,1-6H2,(H3,14,15,16);2H,6H2,1H3.
What are the key properties of 1-(5-aminosulfanyl-1,3-thiazol-2-yl)ethanone;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea?
1-(5-aminosulfanyl-1,3-thiazol-2-yl)ethanone;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea has a molecular weight of 390.53 g/mol, XLogP of 3.47, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-aminosulfanyl-1,3-thiazol-2-yl)ethanone;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea is sourced from PubChem (CID 142522787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).