1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;S-(1-methylcyclopropyl)thiohydroxylamine

C17H25N3OS — CID 154660315

IUPAC1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;S-(1-methylcyclopropyl)thiohydroxylamine
SMILESCC1(SN)CC1.NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C13H16N2O.C4H9NS/c14-13(16)15-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12;1-4(6-5)2-3-4/h7H,1-6H2,(H3,14,15,16);2-3,5H2,1H3
InChIKeyYLYLWQJTVKVRJB-UHFFFAOYSA-N
MW319.47 g/mol
LogP3.30
Rot. Bonds2

About 1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;S-(1-methylcyclopropyl)thiohydroxylamine

1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;S-(1-methylcyclopropyl)thiohydroxylamine (PubChem CID 154660315) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;S-(1-methylcyclopropyl)thiohydroxylamine.

Molecular Properties

Compound Name1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;S-(1-methylcyclopropyl)thiohydroxylamine
PubChem CID154660315
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;S-(1-methylcyclopropyl)thiohydroxylamine
SMILESCC1(SN)CC1.NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C13H16N2O.C4H9NS/c14-13(16)15-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12;1-4(6-5)2-3-4/h7H,1-6H2,(H3,14,15,16);2-3,5H2,1H3
InChIKeyYLYLWQJTVKVRJB-UHFFFAOYSA-N
XLogP3.30
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;S-(1-methylcyclopropyl)thiohydroxylamine with MolForge

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Related Compounds

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
1-(5-aminosulfanyl-1,3-thiazol-2-yl)ethanone;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
CID 142522787
methanamine;2-(5-sulfanylthiophen-3-yl)propan-2-ol;2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylurea
CID 154662052
(E)-but-2-en-2-ol;hydroxylamine;(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 153395976
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-sulfinylurea
CID 146515062
1-(amino-methyl-oxo-λ6-sulfanylidene)-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 146603514
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid
CID 162650421
CID 174088147
CID 174088147
N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-2-sulfamoylprop-2-enamide
CID 154997378
2-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)-N-methylacetamide
CID 162654807

Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;S-(1-methylcyclopropyl)thiohydroxylamine?
The IUPAC name of 1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;S-(1-methylcyclopropyl)thiohydroxylamine (CID 154660315) is 1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;S-(1-methylcyclopropyl)thiohydroxylamine.
What is the SMILES notation for 1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;S-(1-methylcyclopropyl)thiohydroxylamine?
The canonical SMILES for 1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;S-(1-methylcyclopropyl)thiohydroxylamine is CC1(SN)CC1.NC(=O)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of 1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;S-(1-methylcyclopropyl)thiohydroxylamine?
The InChIKey is YLYLWQJTVKVRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O.C4H9NS/c14-13(16)15-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12;1-4(6-5)2-3-4/h7H,1-6H2,(H3,14,15,16);2-3,5H2,1H3.
What are the key properties of 1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;S-(1-methylcyclopropyl)thiohydroxylamine?
1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;S-(1-methylcyclopropyl)thiohydroxylamine has a molecular weight of 319.47 g/mol, XLogP of 3.30, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea;S-(1-methylcyclopropyl)thiohydroxylamine is sourced from PubChem (CID 154660315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).