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

C18H18N4O2S — CID 17099398

IUPACN-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide
SMILESCc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2ccco2)cc1
InChIInChI=1S/C18H18N4O2S/c1-11-15(12(2)22-21-11)10-13-5-7-14(8-6-13)19-18(25)20-17(23)16-4-3-9-24-16/h3-9H,10H2,1-2H3,(H,21,22)(H2,19,20,23,25)
InChIKeyVOQRPHINVCFDJZ-UHFFFAOYSA-N
MW354.44 g/mol
LogP3.34
Rot. Bonds4

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

N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 17099398) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID17099398
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC NameN-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide
SMILESCc1n[nH]c(C)c1Cc1ccc(NC(=S)NC(=O)c2ccco2)cc1
InChIInChI=1S/C18H18N4O2S/c1-11-15(12(2)22-21-11)10-13-5-7-14(8-6-13)19-18(25)20-17(23)16-4-3-9-24-16/h3-9H,10H2,1-2H3,(H,21,22)(H2,19,20,23,25)
InChIKeyVOQRPHINVCFDJZ-UHFFFAOYSA-N
XLogP3.34
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 53.34
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]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 22777796
5-(3-chloro-4-methylphenyl)-N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 17112327
N-[(4-tetradecylphenyl)carbamothioyl]furan-2-carboxamide
CID 11732936
4-(furan-2-carbonylcarbamothioylamino)benzoate
CID 6945375
N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17113805
N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 17233679
N-(1H-indazol-6-ylcarbamothioyl)furan-2-carboxamide
CID 91824430
N-[(4-benzylsulfonylphenyl)carbamothioyl]furan-2-carboxamide
CID 148887016
2-methylpropyl 4-(furan-2-carbonylcarbamothioylamino)benzoate
CID 19187791
4-tert-butyl-N-[[4-[2-(furan-2-yl)-2-oxoethyl]phenyl]carbamothioyl]benzamide
CID 58119290
N-[4-(methylamino)phenyl]furan-2-carboxamide
CID 63091259

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide (CID 17099398) is N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 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)c2ccco2)cc1.
What is the InChIKey of N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is VOQRPHINVCFDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-11-15(12(2)22-21-11)10-13-5-7-14(8-6-13)19-18(25)20-17(23)16-4-3-9-24-16/h3-9H,10H2,1-2H3,(H,21,22)(H2,19,20,23,25).
What are the key properties of N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide?
N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 354.44 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17099398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).