methyl 4-[(4-amino-4-sulfanylidenebutan-2-yl)amino]benzoate

C12H16N2O2S — CID 112508956

IUPACmethyl 4-[(4-amino-4-sulfanylidenebutan-2-yl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(C)CC(N)=S)cc1
InChIInChI=1S/C12H16N2O2S/c1-8(7-11(13)17)14-10-5-3-9(4-6-10)12(15)16-2/h3-6,8,14H,7H2,1-2H3,(H2,13,17)
InChIKeyDQASCJXASVOOBV-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.95
Rot. Bonds5

About methyl 4-[(4-amino-4-sulfanylidenebutan-2-yl)amino]benzoate

methyl 4-[(4-amino-4-sulfanylidenebutan-2-yl)amino]benzoate (PubChem CID 112508956) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is methyl 4-[(4-amino-4-sulfanylidenebutan-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-amino-4-sulfanylidenebutan-2-yl)amino]benzoate
PubChem CID112508956
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Namemethyl 4-[(4-amino-4-sulfanylidenebutan-2-yl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(C)CC(N)=S)cc1
InChIInChI=1S/C12H16N2O2S/c1-8(7-11(13)17)14-10-5-3-9(4-6-10)12(15)16-2/h3-6,8,14H,7H2,1-2H3,(H2,13,17)
InChIKeyDQASCJXASVOOBV-UHFFFAOYSA-N
XLogP1.95
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(1-methylsulfonylpropan-2-ylamino)benzoate
CID 64628913
methyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 58127823
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
methyl 4-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316695
2-(4-methoxycarbonylanilino)butanedioic acid
CID 59772127
ethyl 4-(1-aminopropan-2-ylamino)benzoate
CID 103387755
methyl 4-[bis(2-methylpropyl)carbamothioylamino]benzoate
CID 726370
methyl 4-(2-methylpropylamino)benzoate
CID 12045610
methyl 4-[3-(methylamino)butanoylamino]benzoate
CID 112514600
methyl 3-(4-ethylanilino)butanoate
CID 43536763
propan-2-yl 4-(butan-2-ylamino)benzoate
CID 43684062
methyl 4-(1-phenylethylamino)benzoate
CID 43217232

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-amino-4-sulfanylidenebutan-2-yl)amino]benzoate?
The IUPAC name of methyl 4-[(4-amino-4-sulfanylidenebutan-2-yl)amino]benzoate (CID 112508956) is methyl 4-[(4-amino-4-sulfanylidenebutan-2-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(4-amino-4-sulfanylidenebutan-2-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(4-amino-4-sulfanylidenebutan-2-yl)amino]benzoate is COC(=O)c1ccc(NC(C)CC(N)=S)cc1.
What is the InChIKey of methyl 4-[(4-amino-4-sulfanylidenebutan-2-yl)amino]benzoate?
The InChIKey is DQASCJXASVOOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-8(7-11(13)17)14-10-5-3-9(4-6-10)12(15)16-2/h3-6,8,14H,7H2,1-2H3,(H2,13,17).
What are the key properties of methyl 4-[(4-amino-4-sulfanylidenebutan-2-yl)amino]benzoate?
methyl 4-[(4-amino-4-sulfanylidenebutan-2-yl)amino]benzoate has a molecular weight of 252.34 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-amino-4-sulfanylidenebutan-2-yl)amino]benzoate is sourced from PubChem (CID 112508956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).