methyl 4,5-dimethyl-2-[(pyridine-4-carbonylamino)carbamothioylamino]thiophene-3-carboxylate

C15H16N4O3S2 — CID 5155338

IUPACmethyl 4,5-dimethyl-2-[(pyridine-4-carbonylamino)carbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NNC(=O)c2ccncc2)sc(C)c1C
InChIInChI=1S/C15H16N4O3S2/c1-8-9(2)24-13(11(8)14(21)22-3)17-15(23)19-18-12(20)10-4-6-16-7-5-10/h4-7H,1-3H3,(H,18,20)(H2,17,19,23)
InChIKeyCQWFAODGYPULNT-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.18
Rot. Bonds3

About methyl 4,5-dimethyl-2-[(pyridine-4-carbonylamino)carbamothioylamino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[(pyridine-4-carbonylamino)carbamothioylamino]thiophene-3-carboxylate (PubChem CID 5155338) has the molecular formula C15H16N4O3S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[(pyridine-4-carbonylamino)carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[(pyridine-4-carbonylamino)carbamothioylamino]thiophene-3-carboxylate
PubChem CID5155338
Molecular FormulaC15H16N4O3S2
Molecular Weight364.45 g/mol
Exact Mass364.07
IUPAC Namemethyl 4,5-dimethyl-2-[(pyridine-4-carbonylamino)carbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NNC(=O)c2ccncc2)sc(C)c1C
InChIInChI=1S/C15H16N4O3S2/c1-8-9(2)24-13(11(8)14(21)22-3)17-15(23)19-18-12(20)10-4-6-16-7-5-10/h4-7H,1-3H3,(H,18,20)(H2,17,19,23)
InChIKeyCQWFAODGYPULNT-UHFFFAOYSA-N
XLogP2.18
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(furan-2-carbonylamino)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 5158593
methyl 4,5-dimethyl-2-[(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)carbamothioylamino]thiophene-3-carboxylate
CID 4632647
diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate
CID 1112428
methyl 4,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]thiophene-3-carboxylate
CID 17284062
methyl 4-(4-bromophenyl)-5-methyl-2-(pyridine-4-carbonylamino)thiophene-3-carboxylate
CID 19227407
methyl 2-[(1,3-benzodioxole-5-carbonylamino)carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2206882
methyl 2-[1-(2,5-dimethylphenyl)ethylcarbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 19675197
methyl 2-[(3-aminopyridine-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 104742021
3-[[4,5-dimethyl-2-(pyridine-4-carbonylamino)thiophene-3-carbonyl]amino]propanoic acid
CID 82033390
1-diethoxyphosphoryl-3-(pyridine-4-carbonylamino)thiourea
CID 5021610
methyl 2-[[(3-methylbenzoyl)amino]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508602
methyl 2-[[(5-chlorothiophene-2-carbonyl)amino]carbamothioylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 2955981

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[(pyridine-4-carbonylamino)carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[(pyridine-4-carbonylamino)carbamothioylamino]thiophene-3-carboxylate (CID 5155338) is methyl 4,5-dimethyl-2-[(pyridine-4-carbonylamino)carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[(pyridine-4-carbonylamino)carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[(pyridine-4-carbonylamino)carbamothioylamino]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)NNC(=O)c2ccncc2)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[(pyridine-4-carbonylamino)carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is CQWFAODGYPULNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S2/c1-8-9(2)24-13(11(8)14(21)22-3)17-15(23)19-18-12(20)10-4-6-16-7-5-10/h4-7H,1-3H3,(H,18,20)(H2,17,19,23).
What are the key properties of methyl 4,5-dimethyl-2-[(pyridine-4-carbonylamino)carbamothioylamino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[(pyridine-4-carbonylamino)carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[(pyridine-4-carbonylamino)carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 5155338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).