2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl 2-methylbutanoate

C17H24N2O2S — CID 87629635

IUPAC2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCNC(=S)N[C@H]1CCc2ccccc21
InChIInChI=1S/C17H24N2O2S/c1-3-12(2)16(20)21-11-10-18-17(22)19-15-9-8-13-6-4-5-7-14(13)15/h4-7,12,15H,3,8-11H2,1-2H3,(H2,18,19,22)/t12?,15-/m0/s1
InChIKeyAVPVCSKGYBGEAF-CVRLYYSRSA-N
MW320.46 g/mol
LogP2.73
Rot. Bonds6

About 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl 2-methylbutanoate

2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl 2-methylbutanoate (PubChem CID 87629635) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl 2-methylbutanoate
PubChem CID87629635
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCNC(=S)N[C@H]1CCc2ccccc21
InChIInChI=1S/C17H24N2O2S/c1-3-12(2)16(20)21-11-10-18-17(22)19-15-9-8-13-6-4-5-7-14(13)15/h4-7,12,15H,3,8-11H2,1-2H3,(H2,18,19,22)/t12?,15-/m0/s1
InChIKeyAVPVCSKGYBGEAF-CVRLYYSRSA-N
XLogP2.73
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl cyclopentanecarboxylate
CID 16755160
2-(2,3-dihydro-1H-inden-1-ylcarbamothioylamino)ethyl 2-ethylsulfanylpyridine-3-carboxylate
CID 73323467
1-propyl-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 8669343
N-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioyl]-2,3-dimethylbutanamide
CID 143468037
1-butyl-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 7744929
2,3-dihydro-1H-inden-1-yl 2-methylbutanoate
CID 59254180
benzyl (2S)-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)-2-methylpropanoate
CID 157035661
2-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)-N-ethylpropanamide
CID 42928312
3-(2,3-dihydro-1H-inden-1-ylamino)-2-methylpropanoic acid
CID 43652106
1-N-(2-aminoethyl)-1-N'-(2,3-dihydro-1H-inden-1-yl)ethene-1,1-diamine
CID 157035852
N-butan-2-yl-2-(2,3-dihydro-1H-inden-1-ylamino)acetamide
CID 43424190
methyl (2S)-2-amino-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate
CID 157035640

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl 2-methylbutanoate?
The IUPAC name of 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl 2-methylbutanoate (CID 87629635) is 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl 2-methylbutanoate.
What is the SMILES notation for 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl 2-methylbutanoate?
The canonical SMILES for 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl 2-methylbutanoate is CCC(C)C(=O)OCCNC(=S)N[C@H]1CCc2ccccc21.
What is the InChIKey of 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl 2-methylbutanoate?
The InChIKey is AVPVCSKGYBGEAF-CVRLYYSRSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-3-12(2)16(20)21-11-10-18-17(22)19-15-9-8-13-6-4-5-7-14(13)15/h4-7,12,15H,3,8-11H2,1-2H3,(H2,18,19,22)/t12?,15-/m0/s1.
What are the key properties of 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl 2-methylbutanoate?
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl 2-methylbutanoate has a molecular weight of 320.46 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl 2-methylbutanoate is sourced from PubChem (CID 87629635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).