5-(2,5-dichlorophenyl)-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]furan-2-carboxamide

C18H12Cl2IN3O2S — CID 17316537

IUPAC5-(2,5-dichlorophenyl)-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]furan-2-carboxamide
SMILESCc1nc(NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)ccc1I
InChIInChI=1S/C18H12Cl2IN3O2S/c1-9-13(21)4-7-16(22-9)23-18(27)24-17(25)15-6-5-14(26-15)11-8-10(19)2-3-12(11)20/h2-8H,1H3,(H2,22,23,24,25,27)
InChIKeyDNJPRSRGIDYBRU-UHFFFAOYSA-N
MW532.19 g/mol
LogP5.69
Rot. Bonds3

About 5-(2,5-dichlorophenyl)-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]furan-2-carboxamide

5-(2,5-dichlorophenyl)-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]furan-2-carboxamide (PubChem CID 17316537) has the molecular formula C18H12Cl2IN3O2S and a molecular weight of 532.19 g/mol. Its IUPAC name is 5-(2,5-dichlorophenyl)-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(2,5-dichlorophenyl)-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]furan-2-carboxamide
PubChem CID17316537
Molecular FormulaC18H12Cl2IN3O2S
Molecular Weight532.19 g/mol
Exact Mass530.91
IUPAC Name5-(2,5-dichlorophenyl)-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]furan-2-carboxamide
SMILESCc1nc(NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)ccc1I
InChIInChI=1S/C18H12Cl2IN3O2S/c1-9-13(21)4-7-16(22-9)23-18(27)24-17(25)15-6-5-14(26-15)11-8-10(19)2-3-12(11)20/h2-8H,1H3,(H2,22,23,24,25,27)
InChIKeyDNJPRSRGIDYBRU-UHFFFAOYSA-N
XLogP5.69
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.19
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-(5-iodo-6-methyl-2-pyridinyl)benzamide
CID 19631637
5-(2,5-dichlorophenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 17112324
N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17115679
N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17317119
N-(5-bromo-6-methyl-2-pyridinyl)-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 2237787
5-(2,4-dichlorophenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 22777171
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 21170409
N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 22781029
5-(2,5-dichlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
CID 17314331
5-(2,3-dichlorophenyl)-N-[(2,5-dichlorophenyl)carbamothioyl]furan-2-carboxamide
CID 2065633
N-[(4-chloro-6-methylpyrimidin-2-yl)carbamothioyl]-5-(2-chlorophenyl)furan-2-carboxamide
CID 11654388
5-[2-chloro-5-[(2-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688438

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dichlorophenyl)-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(2,5-dichlorophenyl)-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]furan-2-carboxamide (CID 17316537) is 5-(2,5-dichlorophenyl)-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(2,5-dichlorophenyl)-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(2,5-dichlorophenyl)-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]furan-2-carboxamide is Cc1nc(NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)ccc1I.
What is the InChIKey of 5-(2,5-dichlorophenyl)-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]furan-2-carboxamide?
The InChIKey is DNJPRSRGIDYBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2IN3O2S/c1-9-13(21)4-7-16(22-9)23-18(27)24-17(25)15-6-5-14(26-15)11-8-10(19)2-3-12(11)20/h2-8H,1H3,(H2,22,23,24,25,27).
What are the key properties of 5-(2,5-dichlorophenyl)-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]furan-2-carboxamide?
5-(2,5-dichlorophenyl)-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]furan-2-carboxamide has a molecular weight of 532.19 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dichlorophenyl)-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17316537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).