[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate

C12H16N4OS — CID 77060779

IUPAC[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate
SMILESNN=C(N)SCC(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C12H16N4OS/c13-12(16-14)18-7-11(17)15-10-5-4-8-2-1-3-9(8)6-10/h4-6H,1-3,7,14H2,(H2,13,16)(H,15,17)
InChIKeyKJIRNAIEEQFCKE-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.04
Rot. Bonds3

About [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate

[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate (PubChem CID 77060779) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate
PubChem CID77060779
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate
SMILESNN=C(N)SCC(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C12H16N4OS/c13-12(16-14)18-7-11(17)15-10-5-4-8-2-1-3-9(8)6-10/h4-6H,1-3,7,14H2,(H2,13,16)(H,15,17)
InChIKeyKJIRNAIEEQFCKE-UHFFFAOYSA-N
XLogP1.04
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-amino-N-(2,3-dihydro-1H-inden-5-yl)-3-hydroxyiminopropanamide
CID 43156060
N-(2,3-dihydro-1H-inden-5-yl)-2-sulfanylacetamide
CID 60650065
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060708
[2-(3-chloro-4-methylanilino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77059968
2-(2,6-dichlorophenyl)sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 7466905
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N,N-diethylcarbamodithioate
CID 7841301
2-sulfanyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 115166897
N-(2,3-dihydro-1H-inden-5-yl)-2-(4-hydroxyphenyl)sulfanylacetamide
CID 61031459
2-(2-chlorophenyl)sulfanyl-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 7761053
N-(2,3-dihydro-1H-inden-5-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 2479441
N-(2,3-dihydro-1H-inden-5-yl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 103705933
2-[(5-amino-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 60733140

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate (CID 77060779) is [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate is NN=C(N)SCC(=O)Nc1ccc2c(c1)CCC2.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate?
The InChIKey is KJIRNAIEEQFCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c13-12(16-14)18-7-11(17)15-10-5-4-8-2-1-3-9(8)6-10/h4-6H,1-3,7,14H2,(H2,13,16)(H,15,17).
What are the key properties of [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate?
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate has a molecular weight of 264.35 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate is sourced from PubChem (CID 77060779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).