S-(2,3-dihydro-1H-inden-2-yl)thiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea

C22H27N3OS — CID 154660326

IUPACS-(2,3-dihydro-1H-inden-2-yl)thiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
SMILESNC(=O)Nc1c2c(cc3c1CCC3)CCC2.NSC1Cc2ccccc2C1
InChIInChI=1S/C13H16N2O.C9H11NS/c14-13(16)15-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12;10-11-9-5-7-3-1-2-4-8(7)6-9/h7H,1-6H2,(H3,14,15,16);1-4,9H,5-6,10H2
InChIKeyOZMJTDWIJGPVOI-UHFFFAOYSA-N
MW381.55 g/mol
LogP3.92
Rot. Bonds2

About S-(2,3-dihydro-1H-inden-2-yl)thiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea

S-(2,3-dihydro-1H-inden-2-yl)thiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea (PubChem CID 154660326) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is S-(2,3-dihydro-1H-inden-2-yl)thiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea.

Molecular Properties

Compound NameS-(2,3-dihydro-1H-inden-2-yl)thiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
PubChem CID154660326
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC NameS-(2,3-dihydro-1H-inden-2-yl)thiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
SMILESNC(=O)Nc1c2c(cc3c1CCC3)CCC2.NSC1Cc2ccccc2C1
InChIInChI=1S/C13H16N2O.C9H11NS/c14-13(16)15-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12;10-11-9-5-7-3-1-2-4-8(7)6-9/h7H,1-6H2,(H3,14,15,16);1-4,9H,5-6,10H2
InChIKeyOZMJTDWIJGPVOI-UHFFFAOYSA-N
XLogP3.92
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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CID 154660432
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CID 154660315
1-(5-aminosulfanyl-1,3-thiazol-2-yl)ethanone;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea
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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
methanamine;2-(5-sulfanylthiophen-3-yl)propan-2-ol;2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienylurea
CID 154662052
1-(4-aminophenyl)sulfanyl-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)pyrrolidine-2-carboxamide
CID 170372656
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylamino)-3-oxopropanoic acid
CID 162650421
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(5-phenylpyrimidin-2-yl)sulfonylurea
CID 137403388
2-chloro-6-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylamino)sulfanylbenzamide
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CID 174088147
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Frequently Asked Questions

What is the IUPAC name of S-(2,3-dihydro-1H-inden-2-yl)thiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea?
The IUPAC name of S-(2,3-dihydro-1H-inden-2-yl)thiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea (CID 154660326) is S-(2,3-dihydro-1H-inden-2-yl)thiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea.
What is the SMILES notation for S-(2,3-dihydro-1H-inden-2-yl)thiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea?
The canonical SMILES for S-(2,3-dihydro-1H-inden-2-yl)thiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea is NC(=O)Nc1c2c(cc3c1CCC3)CCC2.NSC1Cc2ccccc2C1.
What is the InChIKey of S-(2,3-dihydro-1H-inden-2-yl)thiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea?
The InChIKey is OZMJTDWIJGPVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O.C9H11NS/c14-13(16)15-12-10-5-1-3-8(10)7-9-4-2-6-11(9)12;10-11-9-5-7-3-1-2-4-8(7)6-9/h7H,1-6H2,(H3,14,15,16);1-4,9H,5-6,10H2.
What are the key properties of S-(2,3-dihydro-1H-inden-2-yl)thiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea?
S-(2,3-dihydro-1H-inden-2-yl)thiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea has a molecular weight of 381.55 g/mol, XLogP of 3.92, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,3-dihydro-1H-inden-2-yl)thiohydroxylamine;1,2,3,5,6,7-hexahydro-s-indacen-4-ylurea is sourced from PubChem (CID 154660326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).