methyl 5-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate

C21H22N2O2S2 — CID 100568233

IUPACmethyl 5-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=S)N[C@H](C)CCc3ccccc3)ccc2s1
InChIInChI=1S/C21H22N2O2S2/c1-14(8-9-15-6-4-3-5-7-15)22-21(26)23-17-10-11-18-16(12-17)13-19(27-18)20(24)25-2/h3-7,10-14H,8-9H2,1-2H3,(H2,22,23,26)/t14-/m1/s1
InChIKeyWBHLXHLWLZUAKL-CQSZACIVSA-N
MW398.55 g/mol
LogP5.00
Rot. Bonds6

About methyl 5-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate

methyl 5-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate (PubChem CID 100568233) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol. Its IUPAC name is methyl 5-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate
PubChem CID100568233
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC Namemethyl 5-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=S)N[C@H](C)CCc3ccccc3)ccc2s1
InChIInChI=1S/C21H22N2O2S2/c1-14(8-9-15-6-4-3-5-7-15)22-21(26)23-17-10-11-18-16(12-17)13-19(27-18)20(24)25-2/h3-7,10-14H,8-9H2,1-2H3,(H2,22,23,26)/t14-/m1/s1
InChIKeyWBHLXHLWLZUAKL-CQSZACIVSA-N
XLogP5.00
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[[(2S)-butan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 100567798
methyl 5-(propan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 100567757
methyl 3-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
CID 100662478
methyl 5-(3-hydroxypropylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 100567892
1-(4-methoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651816
1-(3,4-dimethoxyphenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651838
1-(2-ethyl-1,3-benzothiazol-6-yl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 100566959
ethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
CID 100662498
methyl 5-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 100567871
1-(3-nitrophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 971078
1-(3,5-dichlorophenyl)-3-(4-phenylbutan-2-yl)thiourea
CID 19651830
methyl 5-[[2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 28543490

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate (CID 100568233) is methyl 5-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NC(=S)N[C@H](C)CCc3ccccc3)ccc2s1.
What is the InChIKey of methyl 5-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate?
The InChIKey is WBHLXHLWLZUAKL-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c1-14(8-9-15-6-4-3-5-7-15)22-21(26)23-17-10-11-18-16(12-17)13-19(27-18)20(24)25-2/h3-7,10-14H,8-9H2,1-2H3,(H2,22,23,26)/t14-/m1/s1.
What are the key properties of methyl 5-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate?
methyl 5-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate has a molecular weight of 398.55 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 100568233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).