methyl N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate

C18H20N4O3S — CID 6485160

IUPACmethyl N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate
SMILESCOc1ccc(-c2cc(N/C(=N/Cc3ccco3)SC)n[nH]2)c(OC)c1
InChIInChI=1S/C18H20N4O3S/c1-23-12-6-7-14(16(9-12)24-2)15-10-17(22-21-15)20-18(26-3)19-11-13-5-4-8-25-13/h4-10H,11H2,1-3H3,(H2,19,20,21,22)
InChIKeyKYWQTTZHWDFDAS-UHFFFAOYSA-N
MW372.45 g/mol
LogP4.02
Rot. Bonds6

About methyl N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate

methyl N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate (PubChem CID 6485160) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is methyl N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate
PubChem CID6485160
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Namemethyl N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate
SMILESCOc1ccc(-c2cc(N/C(=N/Cc3ccco3)SC)n[nH]2)c(OC)c1
InChIInChI=1S/C18H20N4O3S/c1-23-12-6-7-14(16(9-12)24-2)15-10-17(22-21-15)20-18(26-3)19-11-13-5-4-8-25-13/h4-10H,11H2,1-3H3,(H2,19,20,21,22)
InChIKeyKYWQTTZHWDFDAS-UHFFFAOYSA-N
XLogP4.02
TPSA84.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937359
methyl N-(2,6-diethylphenyl)-N'-(furan-2-ylmethyl)carbamimidothioate
CID 134086903
2-[bis(furan-2-ylmethyl)amino]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 55446262
N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxamide
CID 157011367
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(furan-2-yl)ethyl]guanidine
CID 111355206
N-(2,4-dimethoxyphenyl)-2-(furan-2-ylmethylsulfanyl)propanamide
CID 23772372
2-[(2,6-dimethoxyphenyl)methyl]-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]guanidine
CID 67386782
2-bromo-5-methoxy-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]benzamide
CID 56552729
2-(furan-2-yl)-N-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]-4-phenyl-1,3-thiazole-5-carboxamide
CID 56552353
5-[4-(2,4-dimethoxyphenyl)phenyl]-N-phenyl-1H-pyrazol-3-amine
CID 59989230
2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylpropyl)guanidine
CID 111777324
1-ethyl-2-(furan-2-ylmethyl)-3-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111790021

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate?
The IUPAC name of methyl N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate (CID 6485160) is methyl N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate.
What is the SMILES notation for methyl N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate?
The canonical SMILES for methyl N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate is COc1ccc(-c2cc(N/C(=N/Cc3ccco3)SC)n[nH]2)c(OC)c1.
What is the InChIKey of methyl N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate?
The InChIKey is KYWQTTZHWDFDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-23-12-6-7-14(16(9-12)24-2)15-10-17(22-21-15)20-18(26-3)19-11-13-5-4-8-25-13/h4-10H,11H2,1-3H3,(H2,19,20,21,22).
What are the key properties of methyl N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate?
methyl N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate has a molecular weight of 372.45 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-N'-(furan-2-ylmethyl)carbamimidothioate is sourced from PubChem (CID 6485160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).