methyl 3-[carbamothioyl(thiophen-2-ylmethyl)amino]benzoate

C14H14N2O2S2 — CID 86601764

IUPACmethyl 3-[carbamothioyl(thiophen-2-ylmethyl)amino]benzoate
SMILESCOC(=O)c1cccc(N(Cc2cccs2)C(N)=S)c1
InChIInChI=1S/C14H14N2O2S2/c1-18-13(17)10-4-2-5-11(8-10)16(14(15)19)9-12-6-3-7-20-12/h2-8H,9H2,1H3,(H2,15,19)
InChIKeyARYZIIAMINBQCT-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.78
Rot. Bonds4

About methyl 3-[carbamothioyl(thiophen-2-ylmethyl)amino]benzoate

methyl 3-[carbamothioyl(thiophen-2-ylmethyl)amino]benzoate (PubChem CID 86601764) has the molecular formula C14H14N2O2S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is methyl 3-[carbamothioyl(thiophen-2-ylmethyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[carbamothioyl(thiophen-2-ylmethyl)amino]benzoate
PubChem CID86601764
Molecular FormulaC14H14N2O2S2
Molecular Weight306.41 g/mol
Exact Mass306.05
IUPAC Namemethyl 3-[carbamothioyl(thiophen-2-ylmethyl)amino]benzoate
SMILESCOC(=O)c1cccc(N(Cc2cccs2)C(N)=S)c1
InChIInChI=1S/C14H14N2O2S2/c1-18-13(17)10-4-2-5-11(8-10)16(14(15)19)9-12-6-3-7-20-12/h2-8H,9H2,1H3,(H2,15,19)
InChIKeyARYZIIAMINBQCT-UHFFFAOYSA-N
XLogP2.78
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-[methyl(thiophen-2-ylmethyl)amino]benzoate
CID 82786031
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(dimethylamino)benzoate
CID 7778581
methyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate
CID 100551743
1-(4-cyanophenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 54559267
methyl 3-amino-4-[methyl(2-thiophen-2-ylethyl)amino]benzoate
CID 79487908
ethyl N-phenyl-N-(thiophen-2-ylmethyl)carbamate
CID 91149975
methyl 5-[[2-(dimethylamino)ethyl-(thiophen-2-ylmethyl)amino]methyl]thiophene-3-carboxylate
CID 171442396
N-(4-ethylphenyl)-3-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 35180101
N-(3-aminophenyl)-2,2,2-trifluoro-N-(thiophen-2-ylmethyl)acetamide
CID 23404910
methyl 3-[[cyclopropyl(thiophen-2-ylmethyl)carbamoyl]amino]-4-fluorobenzoate
CID 78879191
(3-methoxycarbonyl-N-methylanilino)methanesulfinic acid
CID 174509231
3-chloro-N-(3,4-dimethylphenyl)-N-(thiophen-2-ylmethyl)benzamide
CID 17014005

Frequently Asked Questions

What is the IUPAC name of methyl 3-[carbamothioyl(thiophen-2-ylmethyl)amino]benzoate?
The IUPAC name of methyl 3-[carbamothioyl(thiophen-2-ylmethyl)amino]benzoate (CID 86601764) is methyl 3-[carbamothioyl(thiophen-2-ylmethyl)amino]benzoate.
What is the SMILES notation for methyl 3-[carbamothioyl(thiophen-2-ylmethyl)amino]benzoate?
The canonical SMILES for methyl 3-[carbamothioyl(thiophen-2-ylmethyl)amino]benzoate is COC(=O)c1cccc(N(Cc2cccs2)C(N)=S)c1.
What is the InChIKey of methyl 3-[carbamothioyl(thiophen-2-ylmethyl)amino]benzoate?
The InChIKey is ARYZIIAMINBQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S2/c1-18-13(17)10-4-2-5-11(8-10)16(14(15)19)9-12-6-3-7-20-12/h2-8H,9H2,1H3,(H2,15,19).
What are the key properties of methyl 3-[carbamothioyl(thiophen-2-ylmethyl)amino]benzoate?
methyl 3-[carbamothioyl(thiophen-2-ylmethyl)amino]benzoate has a molecular weight of 306.41 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[carbamothioyl(thiophen-2-ylmethyl)amino]benzoate is sourced from PubChem (CID 86601764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).