4-[[(1S,2R)-1-methoxy-2,3-dihydro-1H-inden-2-yl]carbamothioylamino]benzamide

C18H19N3O2S — CID 167797332

IUPAC4-[[(1S,2R)-1-methoxy-2,3-dihydro-1H-inden-2-yl]carbamothioylamino]benzamide
SMILESCO[C@H]1c2ccccc2C[C@H]1NC(=S)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H19N3O2S/c1-23-16-14-5-3-2-4-12(14)10-15(16)21-18(24)20-13-8-6-11(7-9-13)17(19)22/h2-9,15-16H,10H2,1H3,(H2,19,22)(H2,20,21,24)/t15-,16+/m1/s1
InChIKeyFITXKWOOLSTSGM-CVEARBPZSA-N
MW341.44 g/mol
LogP2.38
Rot. Bonds4

About 4-[[(1S,2R)-1-methoxy-2,3-dihydro-1H-inden-2-yl]carbamothioylamino]benzamide

4-[[(1S,2R)-1-methoxy-2,3-dihydro-1H-inden-2-yl]carbamothioylamino]benzamide (PubChem CID 167797332) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 4-[[(1S,2R)-1-methoxy-2,3-dihydro-1H-inden-2-yl]carbamothioylamino]benzamide.

Molecular Properties

Compound Name4-[[(1S,2R)-1-methoxy-2,3-dihydro-1H-inden-2-yl]carbamothioylamino]benzamide
PubChem CID167797332
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name4-[[(1S,2R)-1-methoxy-2,3-dihydro-1H-inden-2-yl]carbamothioylamino]benzamide
SMILESCO[C@H]1c2ccccc2C[C@H]1NC(=S)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C18H19N3O2S/c1-23-16-14-5-3-2-4-12(14)10-15(16)21-18(24)20-13-8-6-11(7-9-13)17(19)22/h2-9,15-16H,10H2,1H3,(H2,19,22)(H2,20,21,24)/t15-,16+/m1/s1
InChIKeyFITXKWOOLSTSGM-CVEARBPZSA-N
XLogP2.38
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-phenylacetyl)carbamothioylamino]benzamide
CID 916512
N-[(4-carbamoylphenyl)carbamothioyl]-4-methylbenzamide
CID 909235
dimethyl (1S,2R,3R)-1-methoxy-1,2,3,4-tetrahydronaphthalene-2,3-dicarboxylate
CID 13171844
(2S)-2-(cyclopropylmethylamino)-2-(4-fluorophenyl)-N-[(1S,2S)-1-methoxy-2,3-dihydro-1H-inden-2-yl]acetamide
CID 137441244
methyl 4-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]benzoate
CID 859067
[2-[(4-carbamoylphenyl)methyl]-2,3-dihydro-1H-inden-1-yl] 4-methylpentanoate
CID 144517198
ethyl 3-(2,3-dihydro-1H-inden-2-ylcarbamothioylamino)benzoate
CID 3869114
1-(4-methoxyphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 19652714
trans-(1R,2R)-2-(phenylcarbamothioylamino)cyclopentane-1-carboxylic acid
CID 10539560
4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 4952176
[(1R,2S)-2-(phenylmethoxycarbonylamino)-2,3-dihydro-1H-inden-1-yl] acetate
CID 100985430
ethyl 4-[(2-methylcyclohexyl)carbamothioylamino]benzoate
CID 17283646

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-1-methoxy-2,3-dihydro-1H-inden-2-yl]carbamothioylamino]benzamide?
The IUPAC name of 4-[[(1S,2R)-1-methoxy-2,3-dihydro-1H-inden-2-yl]carbamothioylamino]benzamide (CID 167797332) is 4-[[(1S,2R)-1-methoxy-2,3-dihydro-1H-inden-2-yl]carbamothioylamino]benzamide.
What is the SMILES notation for 4-[[(1S,2R)-1-methoxy-2,3-dihydro-1H-inden-2-yl]carbamothioylamino]benzamide?
The canonical SMILES for 4-[[(1S,2R)-1-methoxy-2,3-dihydro-1H-inden-2-yl]carbamothioylamino]benzamide is CO[C@H]1c2ccccc2C[C@H]1NC(=S)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[(1S,2R)-1-methoxy-2,3-dihydro-1H-inden-2-yl]carbamothioylamino]benzamide?
The InChIKey is FITXKWOOLSTSGM-CVEARBPZSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-23-16-14-5-3-2-4-12(14)10-15(16)21-18(24)20-13-8-6-11(7-9-13)17(19)22/h2-9,15-16H,10H2,1H3,(H2,19,22)(H2,20,21,24)/t15-,16+/m1/s1.
What are the key properties of 4-[[(1S,2R)-1-methoxy-2,3-dihydro-1H-inden-2-yl]carbamothioylamino]benzamide?
4-[[(1S,2R)-1-methoxy-2,3-dihydro-1H-inden-2-yl]carbamothioylamino]benzamide has a molecular weight of 341.44 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R)-1-methoxy-2,3-dihydro-1H-inden-2-yl]carbamothioylamino]benzamide is sourced from PubChem (CID 167797332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).