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

C21H17N3O2S — CID 3938599

IUPACN-[(2-cyanophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccccc3C#N)o2)cc1C
InChIInChI=1S/C21H17N3O2S/c1-13-7-8-15(11-14(13)2)18-9-10-19(26-18)20(25)24-21(27)23-17-6-4-3-5-16(17)12-22/h3-11H,1-2H3,(H2,23,24,25,27)
InChIKeyLWNFXKUMYAKCJS-UHFFFAOYSA-N
MW375.45 g/mol
LogP4.56
Rot. Bonds3

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

N-[(2-cyanophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide (PubChem CID 3938599) has the molecular formula C21H17N3O2S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[(2-cyanophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(2-cyanophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
PubChem CID3938599
Molecular FormulaC21H17N3O2S
Molecular Weight375.45 g/mol
Exact Mass375.10
IUPAC NameN-[(2-cyanophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccccc3C#N)o2)cc1C
InChIInChI=1S/C21H17N3O2S/c1-13-7-8-15(11-14(13)2)18-9-10-19(26-18)20(25)24-21(27)23-17-6-4-3-5-16(17)12-22/h3-11H,1-2H3,(H2,23,24,25,27)
InChIKeyLWNFXKUMYAKCJS-UHFFFAOYSA-N
XLogP4.56
TPSA78.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dimethylphenyl)-N-[(2,3-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 5097661
5-(3,4-dimethylphenyl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3668671
N-[(2-cyanophenyl)carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 22776568
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-(3,4-dimethylphenyl)-N-[(3-fluorophenyl)carbamothioyl]furan-2-carboxamide
CID 3450386
5-(3,4-dimethylphenyl)-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3914556
ethyl 4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoate
CID 3371575
N-[(2-cyanophenyl)carbamothioyl]-3-methylbenzamide
CID 905209
5-(3-chloro-4-methylphenyl)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide
CID 22780591
3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]carbamothioylamino]-2-methylbenzoic acid
CID 22778933

Frequently Asked Questions

What is the IUPAC name of N-[(2-cyanophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?
The IUPAC name of N-[(2-cyanophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide (CID 3938599) is N-[(2-cyanophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(2-cyanophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?
The canonical SMILES for N-[(2-cyanophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide is Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccccc3C#N)o2)cc1C.
What is the InChIKey of N-[(2-cyanophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?
The InChIKey is LWNFXKUMYAKCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S/c1-13-7-8-15(11-14(13)2)18-9-10-19(26-18)20(25)24-21(27)23-17-6-4-3-5-16(17)12-22/h3-11H,1-2H3,(H2,23,24,25,27).
What are the key properties of N-[(2-cyanophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide?
N-[(2-cyanophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyanophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide is sourced from PubChem (CID 3938599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).