dimethyl 2-(carbamothioylhydrazinylidene)-3-[2-(4-methylanilino)-2-oxoacetyl]butanedioate

C16H18N4O6S — CID 3004280

IUPACdimethyl 2-(carbamothioylhydrazinylidene)-3-[2-(4-methylanilino)-2-oxoacetyl]butanedioate
SMILESCOC(=O)C(=NNC(N)=S)C(C(=O)OC)C(=O)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C16H18N4O6S/c1-8-4-6-9(7-5-8)18-13(22)12(21)10(14(23)25-2)11(15(24)26-3)19-20-16(17)27/h4-7,10H,1-3H3,(H,18,22)(H3,17,20,27)
InChIKeyPPTHZKAVQOQLDA-UHFFFAOYSA-N
MW394.41 g/mol
LogP-0.35
Rot. Bonds7

About dimethyl 2-(carbamothioylhydrazinylidene)-3-[2-(4-methylanilino)-2-oxoacetyl]butanedioate

dimethyl 2-(carbamothioylhydrazinylidene)-3-[2-(4-methylanilino)-2-oxoacetyl]butanedioate (PubChem CID 3004280) has the molecular formula C16H18N4O6S and a molecular weight of 394.41 g/mol. Its IUPAC name is dimethyl 2-(carbamothioylhydrazinylidene)-3-[2-(4-methylanilino)-2-oxoacetyl]butanedioate.

Molecular Properties

Compound Namedimethyl 2-(carbamothioylhydrazinylidene)-3-[2-(4-methylanilino)-2-oxoacetyl]butanedioate
PubChem CID3004280
Molecular FormulaC16H18N4O6S
Molecular Weight394.41 g/mol
Exact Mass394.09
IUPAC Namedimethyl 2-(carbamothioylhydrazinylidene)-3-[2-(4-methylanilino)-2-oxoacetyl]butanedioate
SMILESCOC(=O)C(=NNC(N)=S)C(C(=O)OC)C(=O)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C16H18N4O6S/c1-8-4-6-9(7-5-8)18-13(22)12(21)10(14(23)25-2)11(15(24)26-3)19-20-16(17)27/h4-7,10H,1-3H3,(H,18,22)(H3,17,20,27)
InChIKeyPPTHZKAVQOQLDA-UHFFFAOYSA-N
XLogP-0.35
TPSA149.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2E,3S)-2-(carbamoylhydrazinylidene)-3-[2-(4-chloroanilino)-2-oxoacetyl]butanedioate
CID 92530972
(2E)-2-(carbamothioylhydrazinylidene)-N-(4-iodophenyl)propanamide
CID 95240425
methyl 2-(carbamothioylhydrazinylidene)-3-cyano-3-phenylpropanoate
CID 3004182
methyl (2Z)-3-(6-benzoyl-3-oxo-4H-quinoxalin-2-yl)-2-(carbamoylhydrazinylidene)-5-(4-methylanilino)-4,5-dioxopentanoate
CID 5467286
methyl 3-methyl-2-[[2-(4-methylanilino)-2-oxoacetyl]amino]butanoate
CID 43623171
[(E)-[1-(4-methylanilino)-1-sulfanylidenepropan-2-ylidene]amino]urea
CID 95240430
methyl (2S)-2-(4-methylanilino)propanoate
CID 6940435
3-chloro-2-[[(3R,4E)-4-hydroxyimino-5-methoxy-3-methoxycarbonyl-2,5-dioxopentanoyl]amino]-5-methylbenzenesulfonic acid
CID 92525472
methyl 4-methylbenzenesulfonate;N-(4-methylphenyl)acetamide
CID 158325152
N'-(heptan-4-ylideneamino)-N-(4-methylphenyl)oxamide
CID 3102509
dimethyl 2-(4-methylanilino)propanedioate
CID 13331494
1-O-methyl 3-O-(2,2,2-trifluoroethyl) 2-[(4-methylphenyl)carbamoyl]propanedioate
CID 10871324

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(carbamothioylhydrazinylidene)-3-[2-(4-methylanilino)-2-oxoacetyl]butanedioate?
The IUPAC name of dimethyl 2-(carbamothioylhydrazinylidene)-3-[2-(4-methylanilino)-2-oxoacetyl]butanedioate (CID 3004280) is dimethyl 2-(carbamothioylhydrazinylidene)-3-[2-(4-methylanilino)-2-oxoacetyl]butanedioate.
What is the SMILES notation for dimethyl 2-(carbamothioylhydrazinylidene)-3-[2-(4-methylanilino)-2-oxoacetyl]butanedioate?
The canonical SMILES for dimethyl 2-(carbamothioylhydrazinylidene)-3-[2-(4-methylanilino)-2-oxoacetyl]butanedioate is COC(=O)C(=NNC(N)=S)C(C(=O)OC)C(=O)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of dimethyl 2-(carbamothioylhydrazinylidene)-3-[2-(4-methylanilino)-2-oxoacetyl]butanedioate?
The InChIKey is PPTHZKAVQOQLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O6S/c1-8-4-6-9(7-5-8)18-13(22)12(21)10(14(23)25-2)11(15(24)26-3)19-20-16(17)27/h4-7,10H,1-3H3,(H,18,22)(H3,17,20,27).
What are the key properties of dimethyl 2-(carbamothioylhydrazinylidene)-3-[2-(4-methylanilino)-2-oxoacetyl]butanedioate?
dimethyl 2-(carbamothioylhydrazinylidene)-3-[2-(4-methylanilino)-2-oxoacetyl]butanedioate has a molecular weight of 394.41 g/mol, XLogP of -0.35, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(carbamothioylhydrazinylidene)-3-[2-(4-methylanilino)-2-oxoacetyl]butanedioate is sourced from PubChem (CID 3004280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).