N-[(4-chloro-6-methylpyrimidin-2-yl)carbamothioyl]-5-(2-chlorophenyl)furan-2-carboxamide

C17H12Cl2N4O2S — CID 11654388

IUPACN-[(4-chloro-6-methylpyrimidin-2-yl)carbamothioyl]-5-(2-chlorophenyl)furan-2-carboxamide
SMILESCc1cc(Cl)nc(NC(=S)NC(=O)c2ccc(-c3ccccc3Cl)o2)n1
InChIInChI=1S/C17H12Cl2N4O2S/c1-9-8-14(19)21-16(20-9)23-17(26)22-15(24)13-7-6-12(25-13)10-4-2-3-5-11(10)18/h2-8H,1H3,(H2,20,21,22,23,24,26)
InChIKeyAKKBXYOHHARLKH-UHFFFAOYSA-N
MW407.28 g/mol
LogP4.48
Rot. Bonds3

About N-[(4-chloro-6-methylpyrimidin-2-yl)carbamothioyl]-5-(2-chlorophenyl)furan-2-carboxamide

N-[(4-chloro-6-methylpyrimidin-2-yl)carbamothioyl]-5-(2-chlorophenyl)furan-2-carboxamide (PubChem CID 11654388) has the molecular formula C17H12Cl2N4O2S and a molecular weight of 407.28 g/mol. Its IUPAC name is N-[(4-chloro-6-methylpyrimidin-2-yl)carbamothioyl]-5-(2-chlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[(4-chloro-6-methylpyrimidin-2-yl)carbamothioyl]-5-(2-chlorophenyl)furan-2-carboxamide
PubChem CID11654388
Molecular FormulaC17H12Cl2N4O2S
Molecular Weight407.28 g/mol
Exact Mass406.01
IUPAC NameN-[(4-chloro-6-methylpyrimidin-2-yl)carbamothioyl]-5-(2-chlorophenyl)furan-2-carboxamide
SMILESCc1cc(Cl)nc(NC(=S)NC(=O)c2ccc(-c3ccccc3Cl)o2)n1
InChIInChI=1S/C17H12Cl2N4O2S/c1-9-8-14(19)21-16(20-9)23-17(26)22-15(24)13-7-6-12(25-13)10-4-2-3-5-11(10)18/h2-8H,1H3,(H2,20,21,22,23,24,26)
InChIKeyAKKBXYOHHARLKH-UHFFFAOYSA-N
XLogP4.48
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chlorophenyl)-N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]furan-2-carboxamide
CID 15956642
5-(2-chlorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)furan-2-carboxamide
CID 945346
5-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 10668776
5-(2,3-dichlorophenyl)-N-[[3-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
CID 4010622
5-(2,4-dichlorophenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 22777171
N-[(4,6-dichloropyrimidin-2-yl)carbamothioyl]-5-(4-nitrophenyl)furan-2-carboxamide
CID 11495843
(E)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]prop-2-enamide
CID 17103606
5-(2,3-dichlorophenyl)-N-[(2-methylquinolin-5-yl)carbamothioyl]furan-2-carboxamide
CID 17313884
5-(2-chlorophenyl)-N-ethylfuran-2-carboxamide
CID 51188744
5-(2,3-dichlorophenyl)-N-[(2,5-dichlorophenyl)carbamothioyl]furan-2-carboxamide
CID 2065633
5-(2,5-dichlorophenyl)-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]furan-2-carboxamide
CID 17316537
5-(2-chlorophenyl)-N-(5-fluoro-2-methylphenyl)furan-2-carboxamide
CID 9077694

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-6-methylpyrimidin-2-yl)carbamothioyl]-5-(2-chlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[(4-chloro-6-methylpyrimidin-2-yl)carbamothioyl]-5-(2-chlorophenyl)furan-2-carboxamide (CID 11654388) is N-[(4-chloro-6-methylpyrimidin-2-yl)carbamothioyl]-5-(2-chlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[(4-chloro-6-methylpyrimidin-2-yl)carbamothioyl]-5-(2-chlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[(4-chloro-6-methylpyrimidin-2-yl)carbamothioyl]-5-(2-chlorophenyl)furan-2-carboxamide is Cc1cc(Cl)nc(NC(=S)NC(=O)c2ccc(-c3ccccc3Cl)o2)n1.
What is the InChIKey of N-[(4-chloro-6-methylpyrimidin-2-yl)carbamothioyl]-5-(2-chlorophenyl)furan-2-carboxamide?
The InChIKey is AKKBXYOHHARLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O2S/c1-9-8-14(19)21-16(20-9)23-17(26)22-15(24)13-7-6-12(25-13)10-4-2-3-5-11(10)18/h2-8H,1H3,(H2,20,21,22,23,24,26).
What are the key properties of N-[(4-chloro-6-methylpyrimidin-2-yl)carbamothioyl]-5-(2-chlorophenyl)furan-2-carboxamide?
N-[(4-chloro-6-methylpyrimidin-2-yl)carbamothioyl]-5-(2-chlorophenyl)furan-2-carboxamide has a molecular weight of 407.28 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-6-methylpyrimidin-2-yl)carbamothioyl]-5-(2-chlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 11654388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).