5-(2,5-dichlorophenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide

C24H20Cl2N4O2S — CID 17112324

IUPAC5-(2,5-dichlorophenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide
SMILESCc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1
InChIInChI=1S/C24H20Cl2N4O2S/c1-13-18(14(2)30-29-13)11-15-3-6-17(7-4-15)27-24(33)28-23(31)22-10-9-21(32-22)19-12-16(25)5-8-20(19)26/h3-10,12H,11H2,1-2H3,(H,29,30)(H2,27,28,31,33)
InChIKeyYXMZRQQUQPPDLH-UHFFFAOYSA-N
MW499.42 g/mol
LogP6.31
Rot. Bonds5

About 5-(2,5-dichlorophenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide

5-(2,5-dichlorophenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 17112324) has the molecular formula C24H20Cl2N4O2S and a molecular weight of 499.42 g/mol. Its IUPAC name is 5-(2,5-dichlorophenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(2,5-dichlorophenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID17112324
Molecular FormulaC24H20Cl2N4O2S
Molecular Weight499.42 g/mol
Exact Mass498.07
IUPAC Name5-(2,5-dichlorophenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide
SMILESCc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1
InChIInChI=1S/C24H20Cl2N4O2S/c1-13-18(14(2)30-29-13)11-15-3-6-17(7-4-15)27-24(33)28-23(31)22-10-9-21(32-22)19-12-16(25)5-8-20(19)26/h3-10,12H,11H2,1-2H3,(H,29,30)(H2,27,28,31,33)
InChIKeyYXMZRQQUQPPDLH-UHFFFAOYSA-N
XLogP6.31
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.42
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-chloro-4-methylphenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 17112327
N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 17099398
5-(2,5-dichlorophenyl)-N-[(5-iodo-6-methyl-2-pyridinyl)carbamothioyl]furan-2-carboxamide
CID 17316537
N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 22777796
N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17115679
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 21170409
5-(2,4-dichlorophenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 22777171
5-(2,5-dichlorophenyl)-N-[4-(methylcarbamoyl)phenyl]furan-2-carboxamide
CID 9091487
N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17317119
5-(4-chlorophenyl)-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3801303
N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 22775369
N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3913723

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dichlorophenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(2,5-dichlorophenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide (CID 17112324) is 5-(2,5-dichlorophenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(2,5-dichlorophenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(2,5-dichlorophenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide is Cc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)cc1.
What is the InChIKey of 5-(2,5-dichlorophenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is YXMZRQQUQPPDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N4O2S/c1-13-18(14(2)30-29-13)11-15-3-6-17(7-4-15)27-24(33)28-23(31)22-10-9-21(32-22)19-12-16(25)5-8-20(19)26/h3-10,12H,11H2,1-2H3,(H,29,30)(H2,27,28,31,33).
What are the key properties of 5-(2,5-dichlorophenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide?
5-(2,5-dichlorophenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 499.42 g/mol, XLogP of 6.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dichlorophenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17112324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).