methyl 5-[[(2S)-butan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate

C15H18N2O2S2 — CID 100567798

IUPACmethyl 5-[[(2S)-butan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate
SMILESCC[C@H](C)NC(=S)Nc1ccc2sc(C(=O)OC)cc2c1
InChIInChI=1S/C15H18N2O2S2/c1-4-9(2)16-15(20)17-11-5-6-12-10(7-11)8-13(21-12)14(18)19-3/h5-9H,4H2,1-3H3,(H2,16,17,20)/t9-/m0/s1
InChIKeyIAXXMSVBIPPFRK-VIFPVBQESA-N
MW322.46 g/mol
LogP3.77
Rot. Bonds4

About methyl 5-[[(2S)-butan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate

methyl 5-[[(2S)-butan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate (PubChem CID 100567798) has the molecular formula C15H18N2O2S2 and a molecular weight of 322.46 g/mol. Its IUPAC name is methyl 5-[[(2S)-butan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(2S)-butan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate
PubChem CID100567798
Molecular FormulaC15H18N2O2S2
Molecular Weight322.46 g/mol
Exact Mass322.08
IUPAC Namemethyl 5-[[(2S)-butan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate
SMILESCC[C@H](C)NC(=S)Nc1ccc2sc(C(=O)OC)cc2c1
InChIInChI=1S/C15H18N2O2S2/c1-4-9(2)16-15(20)17-11-5-6-12-10(7-11)8-13(21-12)14(18)19-3/h5-9H,4H2,1-3H3,(H2,16,17,20)/t9-/m0/s1
InChIKeyIAXXMSVBIPPFRK-VIFPVBQESA-N
XLogP3.77
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.46
LogP ≤ 53.77
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-(propan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 100567757
methyl 5-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 100568233
methyl 5-(3-hydroxypropylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 100567892
3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]-3-(4-methylsulfanylphenyl)propanoic acid
CID 133203569
methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate
CID 90141265
ethyl 5-(1-hydroxypropan-2-ylcarbamoylamino)-1-benzothiophene-2-carboxylate
CID 51082080
5-(carbamothioylamino)-1-benzothiophene-2-carboxylic acid
CID 169360015
methyl 5-[(4-pyrrolidin-1-ylsulfonylphenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 100572293
methyl 5-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 100567871
N-[4-(butan-2-ylcarbamothioylamino)phenyl]acetamide
CID 43427098
methyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 155017798
methyl 5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 28558079

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(2S)-butan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[[(2S)-butan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate (CID 100567798) is methyl 5-[[(2S)-butan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[(2S)-butan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[(2S)-butan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate is CC[C@H](C)NC(=S)Nc1ccc2sc(C(=O)OC)cc2c1.
What is the InChIKey of methyl 5-[[(2S)-butan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate?
The InChIKey is IAXXMSVBIPPFRK-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18N2O2S2/c1-4-9(2)16-15(20)17-11-5-6-12-10(7-11)8-13(21-12)14(18)19-3/h5-9H,4H2,1-3H3,(H2,16,17,20)/t9-/m0/s1.
What are the key properties of methyl 5-[[(2S)-butan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate?
methyl 5-[[(2S)-butan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate has a molecular weight of 322.46 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(2S)-butan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 100567798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).