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

C14H14FN3OS2 — CID 681202

IUPAC2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
SMILESCc1sc(NC(=S)Nc2ccc(F)cc2)c(C(N)=O)c1C
InChIInChI=1S/C14H14FN3OS2/c1-7-8(2)21-13(11(7)12(16)19)18-14(20)17-10-5-3-9(15)4-6-10/h3-6H,1-2H3,(H2,16,19)(H2,17,18,20)
InChIKeyJOOGTKXESXSLHK-UHFFFAOYSA-N
MW323.42 g/mol
LogP3.41
Rot. Bonds3

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

2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide (PubChem CID 681202) has the molecular formula C14H14FN3OS2 and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
PubChem CID681202
Molecular FormulaC14H14FN3OS2
Molecular Weight323.42 g/mol
Exact Mass323.06
IUPAC Name2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
SMILESCc1sc(NC(=S)Nc2ccc(F)cc2)c(C(N)=O)c1C
InChIInChI=1S/C14H14FN3OS2/c1-7-8(2)21-13(11(7)12(16)19)18-14(20)17-10-5-3-9(15)4-6-10/h3-6H,1-2H3,(H2,16,19)(H2,17,18,20)
InChIKeyJOOGTKXESXSLHK-UHFFFAOYSA-N
XLogP3.41
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 8728440
2-[(2-fluorobenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 4950387
2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 108807071
ethyl 2-[[4-(difluoromethoxy)phenyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 7943805
4-(4-fluorophenyl)-5-methyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxamide
CID 4075749
4,5-dimethyl-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxamide
CID 4311136
2-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 17355957
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 17195694
4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide
CID 4629422
1-N,3-N-bis(3-carbamoyl-4,5-dimethylthiophen-2-yl)benzene-1,3-dicarboxamide
CID 4144857
ethyl 4,5-dimethyl-2-[(3-methylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 7939432
4,5-dimethyl-2-(propanoylamino)thiophene-3-carboxamide
CID 675872

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide?
The IUPAC name of 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide (CID 681202) is 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide?
The canonical SMILES for 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide is Cc1sc(NC(=S)Nc2ccc(F)cc2)c(C(N)=O)c1C.
What is the InChIKey of 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide?
The InChIKey is JOOGTKXESXSLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3OS2/c1-7-8(2)21-13(11(7)12(16)19)18-14(20)17-10-5-3-9(15)4-6-10/h3-6H,1-2H3,(H2,16,19)(H2,17,18,20).
What are the key properties of 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide?
2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide has a molecular weight of 323.42 g/mol, XLogP of 3.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide is sourced from PubChem (CID 681202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).