methyl 4,5-dimethyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate

C20H22N4O2S2 — CID 19677270

IUPACmethyl 4,5-dimethyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2ccn(Cc3ccccc3C)n2)sc(C)c1C
InChIInChI=1S/C20H22N4O2S2/c1-12-7-5-6-8-15(12)11-24-10-9-16(23-24)21-20(27)22-18-17(19(25)26-4)13(2)14(3)28-18/h5-10H,11H2,1-4H3,(H2,21,22,23,27)
InChIKeyLHISIROOMIOWMO-UHFFFAOYSA-N
MW414.56 g/mol
LogP4.51
Rot. Bonds5

About methyl 4,5-dimethyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate (PubChem CID 19677270) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate
PubChem CID19677270
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC Namemethyl 4,5-dimethyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2ccn(Cc3ccccc3C)n2)sc(C)c1C
InChIInChI=1S/C20H22N4O2S2/c1-12-7-5-6-8-15(12)11-24-10-9-16(23-24)21-20(27)22-18-17(19(25)26-4)13(2)14(3)28-18/h5-10H,11H2,1-4H3,(H2,21,22,23,27)
InChIKeyLHISIROOMIOWMO-UHFFFAOYSA-N
XLogP4.51
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19677282
ethyl 2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19677277
methyl 5-benzyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate
CID 19677280
ethyl 4-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate
CID 19395023
1-(2-methylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 17382761
methyl 2-[(1-benzylpyrazol-3-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 5193072
methyl 5-methyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19679632
1-(5-chloro-2-methylphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 17374794
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395033
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
CID 19395020
methyl 4,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]thiophene-3-carboxylate
CID 17284062
1-(1-ethyl-5-methylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19344538

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate (CID 19677270) is methyl 4,5-dimethyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2ccn(Cc3ccccc3C)n2)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is LHISIROOMIOWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-12-7-5-6-8-15(12)11-24-10-9-16(23-24)21-20(27)22-18-17(19(25)26-4)13(2)14(3)28-18/h5-10H,11H2,1-4H3,(H2,21,22,23,27).
What are the key properties of methyl 4,5-dimethyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 414.56 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-3-yl]carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19677270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).