methyl 2-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamothioylamino]-5-ethylthiophene-3-carboxylate

C16H19N3O3S3 — CID 4509907

IUPACmethyl 2-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamothioylamino]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)NNC(=O)c2csc(C)c2C)s1
InChIInChI=1S/C16H19N3O3S3/c1-5-10-6-11(15(21)22-4)14(25-10)17-16(23)19-18-13(20)12-7-24-9(3)8(12)2/h6-7H,5H2,1-4H3,(H,18,20)(H2,17,19,23)
InChIKeyQCBVAINZNNABMF-UHFFFAOYSA-N
MW397.55 g/mol
LogP3.41
Rot. Bonds4

About methyl 2-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamothioylamino]-5-ethylthiophene-3-carboxylate

methyl 2-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamothioylamino]-5-ethylthiophene-3-carboxylate (PubChem CID 4509907) has the molecular formula C16H19N3O3S3 and a molecular weight of 397.55 g/mol. Its IUPAC name is methyl 2-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamothioylamino]-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamothioylamino]-5-ethylthiophene-3-carboxylate
PubChem CID4509907
Molecular FormulaC16H19N3O3S3
Molecular Weight397.55 g/mol
Exact Mass397.06
IUPAC Namemethyl 2-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamothioylamino]-5-ethylthiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)NNC(=O)c2csc(C)c2C)s1
InChIInChI=1S/C16H19N3O3S3/c1-5-10-6-11(15(21)22-4)14(25-10)17-16(23)19-18-13(20)12-7-24-9(3)8(12)2/h6-7H,5H2,1-4H3,(H,18,20)(H2,17,19,23)
InChIKeyQCBVAINZNNABMF-UHFFFAOYSA-N
XLogP3.41
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 53.41
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 5-ethyl-2-(2-methoxyethylcarbamothioylamino)thiophene-3-carboxylate
CID 19652105
methyl 5-ethyl-2-[(4-fluorophenyl)carbamothioylamino]thiophene-3-carboxylate
CID 3296701
methyl 2-(cyclopentylcarbamothioylamino)-5-ethylthiophene-3-carboxylate
CID 19650420
methyl 2-[(4-bromothiophene-2-carbonyl)amino]-5-ethylthiophene-3-carboxylate
CID 1244132
methyl 5-ethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686050
methyl 5-ethyl-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19678176
methyl 2-[(2-benzoylphenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 19648850
methyl 4-ethyl-5-methyl-2-[[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate
CID 2205118
methyl 5-ethyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19655555
methyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 17298672
methyl 2-[[(1R)-1-(2,4-dimethylphenyl)ethyl]carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 40636783
methyl 5-ethyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 17173919

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamothioylamino]-5-ethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamothioylamino]-5-ethylthiophene-3-carboxylate (CID 4509907) is methyl 2-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamothioylamino]-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamothioylamino]-5-ethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamothioylamino]-5-ethylthiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=S)NNC(=O)c2csc(C)c2C)s1.
What is the InChIKey of methyl 2-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamothioylamino]-5-ethylthiophene-3-carboxylate?
The InChIKey is QCBVAINZNNABMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S3/c1-5-10-6-11(15(21)22-4)14(25-10)17-16(23)19-18-13(20)12-7-24-9(3)8(12)2/h6-7H,5H2,1-4H3,(H,18,20)(H2,17,19,23).
What are the key properties of methyl 2-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamothioylamino]-5-ethylthiophene-3-carboxylate?
methyl 2-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamothioylamino]-5-ethylthiophene-3-carboxylate has a molecular weight of 397.55 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4,5-dimethylthiophene-3-carbonyl)amino]carbamothioylamino]-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 4509907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).