2-[(2-fluorobenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide

C15H14FN3O2S2 — CID 4950387

IUPAC2-[(2-fluorobenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
SMILESCc1sc(NC(=S)NC(=O)c2ccccc2F)c(C(N)=O)c1C
InChIInChI=1S/C15H14FN3O2S2/c1-7-8(2)23-14(11(7)12(17)20)19-15(22)18-13(21)9-5-3-4-6-10(9)16/h3-6H,1-2H3,(H2,17,20)(H2,18,19,21,22)
InChIKeyMDXDHTUFUURYFN-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.73
Rot. Bonds3

About 2-[(2-fluorobenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide

2-[(2-fluorobenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide (PubChem CID 4950387) has the molecular formula C15H14FN3O2S2 and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-[(2-fluorobenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(2-fluorobenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
PubChem CID4950387
Molecular FormulaC15H14FN3O2S2
Molecular Weight351.43 g/mol
Exact Mass351.05
IUPAC Name2-[(2-fluorobenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
SMILESCc1sc(NC(=S)NC(=O)c2ccccc2F)c(C(N)=O)c1C
InChIInChI=1S/C15H14FN3O2S2/c1-7-8(2)23-14(11(7)12(17)20)19-15(22)18-13(21)9-5-3-4-6-10(9)16/h3-6H,1-2H3,(H2,17,20)(H2,18,19,21,22)
InChIKeyMDXDHTUFUURYFN-UHFFFAOYSA-N
XLogP2.73
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 17355957
4,5-dimethyl-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxamide
CID 4311136
ethyl 2-[(2-fluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 759965
2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 681202
2-[(2-bromobenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide
CID 1021509
4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide
CID 4629422
N-[4,5-dimethyl-3-(4-methylbenzoyl)thiophen-2-yl]-2-fluorobenzamide
CID 1374953
4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide
CID 4955273
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 17195694
2-[(4-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 4936611
N-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamothioyl]-2-fluorobenzamide
CID 54787169
4,5-dimethyl-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide
CID 17140589

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorobenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide?
The IUPAC name of 2-[(2-fluorobenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide (CID 4950387) is 2-[(2-fluorobenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide.
What is the SMILES notation for 2-[(2-fluorobenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide?
The canonical SMILES for 2-[(2-fluorobenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide is Cc1sc(NC(=S)NC(=O)c2ccccc2F)c(C(N)=O)c1C.
What is the InChIKey of 2-[(2-fluorobenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide?
The InChIKey is MDXDHTUFUURYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O2S2/c1-7-8(2)23-14(11(7)12(17)20)19-15(22)18-13(21)9-5-3-4-6-10(9)16/h3-6H,1-2H3,(H2,17,20)(H2,18,19,21,22).
What are the key properties of 2-[(2-fluorobenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide?
2-[(2-fluorobenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide has a molecular weight of 351.43 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorobenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide is sourced from PubChem (CID 4950387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).