methyl 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamothioylcarbamoyl]benzoate

C18H19N3O4S2 — CID 17178663

IUPACmethyl 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamothioylcarbamoyl]benzoate
SMILESCCc1c(C)sc(NC(=S)NC(=O)c2ccc(C(=O)OC)cc2)c1C(N)=O
InChIInChI=1S/C18H19N3O4S2/c1-4-12-9(2)27-16(13(12)14(19)22)21-18(26)20-15(23)10-5-7-11(8-6-10)17(24)25-3/h5-8H,4H2,1-3H3,(H2,19,22)(H2,20,21,23,26)
InChIKeyAHMKPLNJLOVHRC-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.63
Rot. Bonds5

About methyl 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamothioylcarbamoyl]benzoate

methyl 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamothioylcarbamoyl]benzoate (PubChem CID 17178663) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is methyl 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamothioylcarbamoyl]benzoate
PubChem CID17178663
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC Namemethyl 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamothioylcarbamoyl]benzoate
SMILESCCc1c(C)sc(NC(=S)NC(=O)c2ccc(C(=O)OC)cc2)c1C(N)=O
InChIInChI=1S/C18H19N3O4S2/c1-4-12-9(2)27-16(13(12)14(19)22)21-18(26)20-15(23)10-5-7-11(8-6-10)17(24)25-3/h5-8H,4H2,1-3H3,(H2,19,22)(H2,20,21,23,26)
InChIKeyAHMKPLNJLOVHRC-UHFFFAOYSA-N
XLogP2.63
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorobenzoyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxamide
CID 17168969
1-N,4-N-bis(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)benzene-1,4-dicarboxamide
CID 3575474
4-ethyl-2-[(4-fluorobenzoyl)amino]-5-methylthiophene-3-carboxamide
CID 771120
4-ethyl-2-[[4-(2-methoxyethoxy)benzoyl]amino]-5-methylthiophene-3-carboxamide
CID 17168933
2-[(4-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 4936611
4-ethyl-5-methyl-2-[[4-(2-phenoxyethoxy)benzoyl]amino]thiophene-3-carboxamide
CID 17168908
4-ethyl-2-[(4-hexoxybenzoyl)amino]-5-methylthiophene-3-carboxamide
CID 17168892
methyl 3-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)amino]-3-oxopropanoate
CID 28638080
methyl 4-ethyl-5-methyl-2-[[4-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate
CID 71654768
diethyl 5-[(4-bromobenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2293345
methyl 4-ethyl-5-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19687045
ethyl 2-(cyclopropanecarbonylcarbamothioylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 2373846

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamothioylcarbamoyl]benzoate (CID 17178663) is methyl 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamothioylcarbamoyl]benzoate is CCc1c(C)sc(NC(=S)NC(=O)c2ccc(C(=O)OC)cc2)c1C(N)=O.
What is the InChIKey of methyl 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamothioylcarbamoyl]benzoate?
The InChIKey is AHMKPLNJLOVHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c1-4-12-9(2)27-16(13(12)14(19)22)21-18(26)20-15(23)10-5-7-11(8-6-10)17(24)25-3/h5-8H,4H2,1-3H3,(H2,19,22)(H2,20,21,23,26).
What are the key properties of methyl 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamothioylcarbamoyl]benzoate?
methyl 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamothioylcarbamoyl]benzoate has a molecular weight of 405.50 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17178663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).