5-(3,4-dimethylphenyl)-N-[(2,3-dimethylphenyl)carbamothioyl]furan-2-carboxamide

C22H22N2O2S — CID 5097661

IUPAC5-(3,4-dimethylphenyl)-N-[(2,3-dimethylphenyl)carbamothioyl]furan-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc(C)c3C)o2)cc1C
InChIInChI=1S/C22H22N2O2S/c1-13-8-9-17(12-15(13)3)19-10-11-20(26-19)21(25)24-22(27)23-18-7-5-6-14(2)16(18)4/h5-12H,1-4H3,(H2,23,24,25,27)
InChIKeySGQMFYICSXFVTQ-UHFFFAOYSA-N
MW378.50 g/mol
LogP5.31
Rot. Bonds3

About 5-(3,4-dimethylphenyl)-N-[(2,3-dimethylphenyl)carbamothioyl]furan-2-carboxamide

5-(3,4-dimethylphenyl)-N-[(2,3-dimethylphenyl)carbamothioyl]furan-2-carboxamide (PubChem CID 5097661) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-N-[(2,3-dimethylphenyl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-N-[(2,3-dimethylphenyl)carbamothioyl]furan-2-carboxamide
PubChem CID5097661
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name5-(3,4-dimethylphenyl)-N-[(2,3-dimethylphenyl)carbamothioyl]furan-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc(C)c3C)o2)cc1C
InChIInChI=1S/C22H22N2O2S/c1-13-8-9-17(12-15(13)3)19-10-11-20(26-19)21(25)24-22(27)23-18-7-5-6-14(2)16(18)4/h5-12H,1-4H3,(H2,23,24,25,27)
InChIKeySGQMFYICSXFVTQ-UHFFFAOYSA-N
XLogP5.31
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dimethylphenyl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3668671
N-[(2-cyanophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3938599
3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]carbamothioylamino]-2-methylbenzoic acid
CID 22778933
5-(3,4-dimethylphenyl)-N-[(3-fluorophenyl)carbamothioyl]furan-2-carboxamide
CID 3450386
3-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
CID 5021746
N-[(5-chloro-2-methoxyphenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3511927
N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3913723
5-(3-chloro-4-methylphenyl)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide
CID 22780591
5-(3,4-dimethylphenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3914556
5-(3,4-dichlorophenyl)-N-[[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
CID 17315297
5-(3,4-dimethylphenyl)-N-[(4-ethoxyphenyl)carbamothioyl]furan-2-carboxamide
CID 3942055
5-(3,4-dimethylphenyl)-N-[[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 4570735

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-N-[(2,3-dimethylphenyl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(3,4-dimethylphenyl)-N-[(2,3-dimethylphenyl)carbamothioyl]furan-2-carboxamide (CID 5097661) is 5-(3,4-dimethylphenyl)-N-[(2,3-dimethylphenyl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-N-[(2,3-dimethylphenyl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(3,4-dimethylphenyl)-N-[(2,3-dimethylphenyl)carbamothioyl]furan-2-carboxamide is Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc(C)c3C)o2)cc1C.
What is the InChIKey of 5-(3,4-dimethylphenyl)-N-[(2,3-dimethylphenyl)carbamothioyl]furan-2-carboxamide?
The InChIKey is SGQMFYICSXFVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-13-8-9-17(12-15(13)3)19-10-11-20(26-19)21(25)24-22(27)23-18-7-5-6-14(2)16(18)4/h5-12H,1-4H3,(H2,23,24,25,27).
What are the key properties of 5-(3,4-dimethylphenyl)-N-[(2,3-dimethylphenyl)carbamothioyl]furan-2-carboxamide?
5-(3,4-dimethylphenyl)-N-[(2,3-dimethylphenyl)carbamothioyl]furan-2-carboxamide has a molecular weight of 378.50 g/mol, XLogP of 5.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-N-[(2,3-dimethylphenyl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 5097661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).