O-[(1-amino-2,3-dihydro-1H-inden-5-yl)] N,N-dimethylcarbamothioate

C12H16N2OS — CID 11242761

IUPACO-[(1-amino-2,3-dihydro-1H-inden-5-yl)] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1ccc2c(c1)CCC2N
InChIInChI=1S/C12H16N2OS/c1-14(2)12(16)15-9-4-5-10-8(7-9)3-6-11(10)13/h4-5,7,11H,3,6,13H2,1-2H3
InChIKeyDXXYEWHRSVUCIR-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.86
Rot. Bonds1

About O-[(1-amino-2,3-dihydro-1H-inden-5-yl)] N,N-dimethylcarbamothioate

O-[(1-amino-2,3-dihydro-1H-inden-5-yl)] N,N-dimethylcarbamothioate (PubChem CID 11242761) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is O-[(1-amino-2,3-dihydro-1H-inden-5-yl)] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-[(1-amino-2,3-dihydro-1H-inden-5-yl)] N,N-dimethylcarbamothioate
PubChem CID11242761
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC NameO-[(1-amino-2,3-dihydro-1H-inden-5-yl)] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1ccc2c(c1)CCC2N
InChIInChI=1S/C12H16N2OS/c1-14(2)12(16)15-9-4-5-10-8(7-9)3-6-11(10)13/h4-5,7,11H,3,6,13H2,1-2H3
InChIKeyDXXYEWHRSVUCIR-UHFFFAOYSA-N
XLogP1.86
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-5-ethoxy-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 70817218
O-[[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]] N,N-dimethylcarbamothioate
CID 88611761
3-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxy]-1-methylpyrrolidin-2-one
CID 107682787
2-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxy]-N-methylpropanamide
CID 107683137
(1S)-5-[(Z)-3-chloro-2-methylprop-2-enoxy]-2,3-dihydro-1H-inden-1-amine
CID 106437189
5-[(2,6-dimethylphenyl)methoxy]-2,3-dihydro-1H-inden-1-amine
CID 107682901
(1S)-1-amino-2,3-dihydro-1H-inden-5-ol;hydrochloride
CID 156588205
2-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxy]-N-carbamoylpropanamide
CID 107683139
(1S)-5-(2,4-dimethylpentoxy)-2,3-dihydro-1H-inden-1-amine
CID 114200067
2-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxy]-N-propan-2-ylacetamide
CID 107682990
5-[(3-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-amine
CID 107682898
2-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxy]-N-(methylcarbamoyl)propanamide
CID 107683032

Frequently Asked Questions

What is the IUPAC name of O-[(1-amino-2,3-dihydro-1H-inden-5-yl)] N,N-dimethylcarbamothioate?
The IUPAC name of O-[(1-amino-2,3-dihydro-1H-inden-5-yl)] N,N-dimethylcarbamothioate (CID 11242761) is O-[(1-amino-2,3-dihydro-1H-inden-5-yl)] N,N-dimethylcarbamothioate.
What is the SMILES notation for O-[(1-amino-2,3-dihydro-1H-inden-5-yl)] N,N-dimethylcarbamothioate?
The canonical SMILES for O-[(1-amino-2,3-dihydro-1H-inden-5-yl)] N,N-dimethylcarbamothioate is CN(C)C(=S)Oc1ccc2c(c1)CCC2N.
What is the InChIKey of O-[(1-amino-2,3-dihydro-1H-inden-5-yl)] N,N-dimethylcarbamothioate?
The InChIKey is DXXYEWHRSVUCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-14(2)12(16)15-9-4-5-10-8(7-9)3-6-11(10)13/h4-5,7,11H,3,6,13H2,1-2H3.
What are the key properties of O-[(1-amino-2,3-dihydro-1H-inden-5-yl)] N,N-dimethylcarbamothioate?
O-[(1-amino-2,3-dihydro-1H-inden-5-yl)] N,N-dimethylcarbamothioate has a molecular weight of 236.34 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(1-amino-2,3-dihydro-1H-inden-5-yl)] N,N-dimethylcarbamothioate is sourced from PubChem (CID 11242761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).