N-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioyl]-2,3-dimethylbutanamide

C16H22N2OS — CID 143468037

IUPACN-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioyl]-2,3-dimethylbutanamide
SMILESCC(C)C(C)C(=O)NC(=S)N[C@H]1CCc2ccccc21
InChIInChI=1S/C16H22N2OS/c1-10(2)11(3)15(19)18-16(20)17-14-9-8-12-6-4-5-7-13(12)14/h4-7,10-11,14H,8-9H2,1-3H3,(H2,17,18,19,20)/t11?,14-/m0/s1
InChIKeyLMEHMENBPWZANJ-IAXJKZSUSA-N
MW290.43 g/mol
LogP2.96
Rot. Bonds3

About N-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioyl]-2,3-dimethylbutanamide

N-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioyl]-2,3-dimethylbutanamide (PubChem CID 143468037) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is N-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioyl]-2,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioyl]-2,3-dimethylbutanamide
PubChem CID143468037
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC NameN-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioyl]-2,3-dimethylbutanamide
SMILESCC(C)C(C)C(=O)NC(=S)N[C@H]1CCc2ccccc21
InChIInChI=1S/C16H22N2OS/c1-10(2)11(3)15(19)18-16(20)17-14-9-8-12-6-4-5-7-13(12)14/h4-7,10-11,14H,8-9H2,1-3H3,(H2,17,18,19,20)/t11?,14-/m0/s1
InChIKeyLMEHMENBPWZANJ-IAXJKZSUSA-N
XLogP2.96
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1H-inden-1-yl)-2-hydroxy-2-phenylacetamide
CID 110882312
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioylamino]ethyl 2-methylbutanoate
CID 87629635
4-chloro-N-[(2S)-1-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51927346
N-(2,3-dihydro-1H-inden-1-yl)cyclobutanecarboxamide
CID 47129715
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-methoxyacetamide
CID 24895519
methyl 2-(2,3-dihydro-1H-inden-1-ylamino)propanoate
CID 60780698
5-(2,3-dihydro-1H-inden-1-ylamino)-3-methyl-5-oxopentanoic acid
CID 55155027
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
N-(2,3-dihydro-1H-inden-1-yl)-4-(2,3-dihydro-1H-inden-1-ylamino)-4-hydroxybutanamide
CID 134345086
1-(2-ethylphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 19652717
1-(2-propan-2-ylphenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 2441518

Frequently Asked Questions

What is the IUPAC name of N-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioyl]-2,3-dimethylbutanamide?
The IUPAC name of N-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioyl]-2,3-dimethylbutanamide (CID 143468037) is N-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioyl]-2,3-dimethylbutanamide.
What is the SMILES notation for N-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioyl]-2,3-dimethylbutanamide?
The canonical SMILES for N-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioyl]-2,3-dimethylbutanamide is CC(C)C(C)C(=O)NC(=S)N[C@H]1CCc2ccccc21.
What is the InChIKey of N-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioyl]-2,3-dimethylbutanamide?
The InChIKey is LMEHMENBPWZANJ-IAXJKZSUSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-10(2)11(3)15(19)18-16(20)17-14-9-8-12-6-4-5-7-13(12)14/h4-7,10-11,14H,8-9H2,1-3H3,(H2,17,18,19,20)/t11?,14-/m0/s1.
What are the key properties of N-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioyl]-2,3-dimethylbutanamide?
N-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioyl]-2,3-dimethylbutanamide has a molecular weight of 290.43 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioyl]-2,3-dimethylbutanamide is sourced from PubChem (CID 143468037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).