methyl 4-[butyl(methyl)amino]-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate

C21H27N3O2S2 — CID 3681251

IUPACmethyl 4-[butyl(methyl)amino]-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate
SMILESCCCCN(C)c1ccc(C(=O)OC)cc1NC(=S)Nc1cccc(SC)c1
InChIInChI=1S/C21H27N3O2S2/c1-5-6-12-24(2)19-11-10-15(20(25)26-3)13-18(19)23-21(27)22-16-8-7-9-17(14-16)28-4/h7-11,13-14H,5-6,12H2,1-4H3,(H2,22,23,27)
InChIKeySXTLNOQCWXSZHD-UHFFFAOYSA-N
MW417.60 g/mol
LogP5.24
Rot. Bonds8

About methyl 4-[butyl(methyl)amino]-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate

methyl 4-[butyl(methyl)amino]-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate (PubChem CID 3681251) has the molecular formula C21H27N3O2S2 and a molecular weight of 417.60 g/mol. Its IUPAC name is methyl 4-[butyl(methyl)amino]-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[butyl(methyl)amino]-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate
PubChem CID3681251
Molecular FormulaC21H27N3O2S2
Molecular Weight417.60 g/mol
Exact Mass417.15
IUPAC Namemethyl 4-[butyl(methyl)amino]-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate
SMILESCCCCN(C)c1ccc(C(=O)OC)cc1NC(=S)Nc1cccc(SC)c1
InChIInChI=1S/C21H27N3O2S2/c1-5-6-12-24(2)19-11-10-15(20(25)26-3)13-18(19)23-21(27)22-16-8-7-9-17(14-16)28-4/h7-11,13-14H,5-6,12H2,1-4H3,(H2,22,23,27)
InChIKeySXTLNOQCWXSZHD-UHFFFAOYSA-N
XLogP5.24
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-[(3-methylsulfanylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 53489039
methyl 4-(4-methylphenyl)sulfanyl-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate
CID 4061884
dimethyl 2-[[2-(3-methylsulfanylanilino)-2-oxoacetyl]amino]benzene-1,4-dicarboxylate
CID 108520101
N'-butyl-N'-methyl-N-(3-methylsulfanylphenyl)oxamide
CID 47334614
1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489029
methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
methyl 3-(dihexylcarbamothioylamino)benzoate
CID 4001318
1-[4-(dimethylamino)phenyl]-3-(3-methylsulfanylphenyl)thiourea
CID 53489024
methyl 3-[[2-[butyl(methyl)amino]pyridine-4-carbonyl]amino]benzoate
CID 109175597
methyl 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoate
CID 108990819
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489076
1-(3-fluoro-2-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53364887

Frequently Asked Questions

What is the IUPAC name of methyl 4-[butyl(methyl)amino]-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 4-[butyl(methyl)amino]-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate (CID 3681251) is methyl 4-[butyl(methyl)amino]-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 4-[butyl(methyl)amino]-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 4-[butyl(methyl)amino]-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate is CCCCN(C)c1ccc(C(=O)OC)cc1NC(=S)Nc1cccc(SC)c1.
What is the InChIKey of methyl 4-[butyl(methyl)amino]-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate?
The InChIKey is SXTLNOQCWXSZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S2/c1-5-6-12-24(2)19-11-10-15(20(25)26-3)13-18(19)23-21(27)22-16-8-7-9-17(14-16)28-4/h7-11,13-14H,5-6,12H2,1-4H3,(H2,22,23,27).
What are the key properties of methyl 4-[butyl(methyl)amino]-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate?
methyl 4-[butyl(methyl)amino]-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate has a molecular weight of 417.60 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[butyl(methyl)amino]-3-[(3-methylsulfanylphenyl)carbamothioylamino]benzoate is sourced from PubChem (CID 3681251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).