methyl 5-ethyl-2-[(2-methyl-4-nitrophenyl)carbamothioylamino]thiophene-3-carboxylate

C16H17N3O4S2 — CID 2954389

IUPACmethyl 5-ethyl-2-[(2-methyl-4-nitrophenyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)Nc2ccc([N+](=O)[O-])cc2C)s1
InChIInChI=1S/C16H17N3O4S2/c1-4-11-8-12(15(20)23-3)14(25-11)18-16(24)17-13-6-5-10(19(21)22)7-9(13)2/h5-8H,4H2,1-3H3,(H2,17,18,24)
InChIKeyCNVQEBJIFRKKMI-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.12
Rot. Bonds5

About methyl 5-ethyl-2-[(2-methyl-4-nitrophenyl)carbamothioylamino]thiophene-3-carboxylate

methyl 5-ethyl-2-[(2-methyl-4-nitrophenyl)carbamothioylamino]thiophene-3-carboxylate (PubChem CID 2954389) has the molecular formula C16H17N3O4S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is methyl 5-ethyl-2-[(2-methyl-4-nitrophenyl)carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-2-[(2-methyl-4-nitrophenyl)carbamothioylamino]thiophene-3-carboxylate
PubChem CID2954389
Molecular FormulaC16H17N3O4S2
Molecular Weight379.46 g/mol
Exact Mass379.07
IUPAC Namemethyl 5-ethyl-2-[(2-methyl-4-nitrophenyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)Nc2ccc([N+](=O)[O-])cc2C)s1
InChIInChI=1S/C16H17N3O4S2/c1-4-11-8-12(15(20)23-3)14(25-11)18-16(24)17-13-6-5-10(19(21)22)7-9(13)2/h5-8H,4H2,1-3H3,(H2,17,18,24)
InChIKeyCNVQEBJIFRKKMI-UHFFFAOYSA-N
XLogP4.12
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'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-[(4-methoxy-2-methylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19678176
methyl 2-[(2-benzoylphenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 19648850
1-ethyl-3-(2-methyl-4-nitrophenyl)thiourea
CID 4930179
ethyl 5-benzyl-2-[[4-nitro-2-(trifluoromethyl)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19687594
methyl 5-ethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686050
methyl 2-[(4-hydroxy-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 17255578
N-[(2-methyl-4-nitrophenyl)carbamothioyl]heptanamide
CID 54788937
methyl 5-ethyl-2-(2-methoxyethylcarbamothioylamino)thiophene-3-carboxylate
CID 19652105
(2-methyl-4-nitrophenyl)thiourea
CID 3723044
methyl 4-(2-methyl-4-nitroanilino)-4-oxobutanoate
CID 2844064
methyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 17298672
1-(2-methyl-4-nitrophenyl)-3-(2,2,4,4-tetramethyl-3H-thiochromen-6-yl)thiourea
CID 10216399

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-2-[(2-methyl-4-nitrophenyl)carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-ethyl-2-[(2-methyl-4-nitrophenyl)carbamothioylamino]thiophene-3-carboxylate (CID 2954389) is methyl 5-ethyl-2-[(2-methyl-4-nitrophenyl)carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-ethyl-2-[(2-methyl-4-nitrophenyl)carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-ethyl-2-[(2-methyl-4-nitrophenyl)carbamothioylamino]thiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=S)Nc2ccc([N+](=O)[O-])cc2C)s1.
What is the InChIKey of methyl 5-ethyl-2-[(2-methyl-4-nitrophenyl)carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is CNVQEBJIFRKKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S2/c1-4-11-8-12(15(20)23-3)14(25-11)18-16(24)17-13-6-5-10(19(21)22)7-9(13)2/h5-8H,4H2,1-3H3,(H2,17,18,24).
What are the key properties of methyl 5-ethyl-2-[(2-methyl-4-nitrophenyl)carbamothioylamino]thiophene-3-carboxylate?
methyl 5-ethyl-2-[(2-methyl-4-nitrophenyl)carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-2-[(2-methyl-4-nitrophenyl)carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 2954389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).