methyl 4-ethyl-5-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate

C12H15N5O2S2 — CID 19687045

IUPACmethyl 4-ethyl-5-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)Nn2cnnc2)c1C(=O)OC
InChIInChI=1S/C12H15N5O2S2/c1-4-8-7(2)21-10(9(8)11(18)19-3)15-12(20)16-17-5-13-14-6-17/h5-6H,4H2,1-3H3,(H2,15,16,20)
InChIKeyJCHNFFHODCKCPT-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.94
Rot. Bonds4

About methyl 4-ethyl-5-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate

methyl 4-ethyl-5-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 19687045) has the molecular formula C12H15N5O2S2 and a molecular weight of 325.42 g/mol. Its IUPAC name is methyl 4-ethyl-5-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-5-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID19687045
Molecular FormulaC12H15N5O2S2
Molecular Weight325.42 g/mol
Exact Mass325.07
IUPAC Namemethyl 4-ethyl-5-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)Nn2cnnc2)c1C(=O)OC
InChIInChI=1S/C12H15N5O2S2/c1-4-8-7(2)21-10(9(8)11(18)19-3)15-12(20)16-17-5-13-14-6-17/h5-6H,4H2,1-3H3,(H2,15,16,20)
InChIKeyJCHNFFHODCKCPT-UHFFFAOYSA-N
XLogP1.94
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-ethyl-5-methyl-2-[(6-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 17298763
methyl 4-ethyl-5-methyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 972224
methyl 2-[(5-chloro-2-pyridinyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19686307
methyl 2-[(3-acetamidophenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19678504
methyl 2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 27519278
methyl 2-[(2-tert-butylphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 17383562
methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 40576434
ethyl 2-(cyclopropanecarbonylcarbamothioylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 2373846
methyl 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamothioylcarbamoyl]benzoate
CID 17178663
methyl 2-[(3,5-dimethoxybenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 996299
methyl 2-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 5186933
methyl 4-ethyl-5-methyl-2-[[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate
CID 2205118

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-5-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4-ethyl-5-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate (CID 19687045) is methyl 4-ethyl-5-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-ethyl-5-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4-ethyl-5-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate is CCc1c(C)sc(NC(=S)Nn2cnnc2)c1C(=O)OC.
What is the InChIKey of methyl 4-ethyl-5-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is JCHNFFHODCKCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2S2/c1-4-8-7(2)21-10(9(8)11(18)19-3)15-12(20)16-17-5-13-14-6-17/h5-6H,4H2,1-3H3,(H2,15,16,20).
What are the key properties of methyl 4-ethyl-5-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate?
methyl 4-ethyl-5-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 325.42 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-5-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 19687045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).