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

C25H23ClN4O2S — CID 17112327

IUPAC5-(3-chloro-4-methylphenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(Cc4c(C)n[nH]c4C)cc3)o2)cc1Cl
InChIInChI=1S/C25H23ClN4O2S/c1-14-4-7-18(13-21(14)26)22-10-11-23(32-22)24(31)28-25(33)27-19-8-5-17(6-9-19)12-20-15(2)29-30-16(20)3/h4-11,13H,12H2,1-3H3,(H,29,30)(H2,27,28,31,33)
InChIKeyBOTKLSYYGRKRCQ-UHFFFAOYSA-N
MW479.01 g/mol
LogP5.97
Rot. Bonds5

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

5-(3-chloro-4-methylphenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 17112327) has the molecular formula C25H23ClN4O2S and a molecular weight of 479.01 g/mol. Its IUPAC name is 5-(3-chloro-4-methylphenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(3-chloro-4-methylphenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID17112327
Molecular FormulaC25H23ClN4O2S
Molecular Weight479.01 g/mol
Exact Mass478.12
IUPAC Name5-(3-chloro-4-methylphenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide
SMILESCc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(Cc4c(C)n[nH]c4C)cc3)o2)cc1Cl
InChIInChI=1S/C25H23ClN4O2S/c1-14-4-7-18(13-21(14)26)22-10-11-23(32-22)24(31)28-25(33)27-19-8-5-17(6-9-19)12-20-15(2)29-30-16(20)3/h4-11,13H,12H2,1-3H3,(H,29,30)(H2,27,28,31,33)
InChIKeyBOTKLSYYGRKRCQ-UHFFFAOYSA-N
XLogP5.97
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.01
LogP ≤ 55.97
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-(2,5-dichlorophenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 17112324
N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 17099398
N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3913723
5-(3-chloro-4-methylphenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17115807
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 124542246
N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 22777796
2-chloro-4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
CID 3251427
5-(3-chloro-4-methylphenyl)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]furan-2-carboxamide
CID 22780591
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 54858572
N-[(5-bromo-2-pyridinyl)carbamothioyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 4047498
4-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]amino]benzoic acid
CID 28914790
5-(3-chloro-4-methylphenyl)-N-(quinolin-8-ylcarbamothioyl)furan-2-carboxamide
CID 5206936

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methylphenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(3-chloro-4-methylphenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide (CID 17112327) is 5-(3-chloro-4-methylphenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(3-chloro-4-methylphenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(3-chloro-4-methylphenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide is Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(Cc4c(C)n[nH]c4C)cc3)o2)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-methylphenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is BOTKLSYYGRKRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2S/c1-14-4-7-18(13-21(14)26)22-10-11-23(32-22)24(31)28-25(33)27-19-8-5-17(6-9-19)12-20-15(2)29-30-16(20)3/h4-11,13H,12H2,1-3H3,(H,29,30)(H2,27,28,31,33).
What are the key properties of 5-(3-chloro-4-methylphenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide?
5-(3-chloro-4-methylphenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 479.01 g/mol, XLogP of 5.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methylphenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17112327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).