dimethyl 2-(dipropylcarbamothioylamino)benzene-1,4-dicarboxylate

C17H24N2O4S — CID 12005372

IUPACdimethyl 2-(dipropylcarbamothioylamino)benzene-1,4-dicarboxylate
SMILESCCCN(CCC)C(=S)Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C17H24N2O4S/c1-5-9-19(10-6-2)17(24)18-14-11-12(15(20)22-3)7-8-13(14)16(21)23-4/h7-8,11H,5-6,9-10H2,1-4H3,(H,18,24)
InChIKeyXYJNEIHYVNSSGU-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.08
Rot. Bonds7

About dimethyl 2-(dipropylcarbamothioylamino)benzene-1,4-dicarboxylate

dimethyl 2-(dipropylcarbamothioylamino)benzene-1,4-dicarboxylate (PubChem CID 12005372) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is dimethyl 2-(dipropylcarbamothioylamino)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(dipropylcarbamothioylamino)benzene-1,4-dicarboxylate
PubChem CID12005372
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Namedimethyl 2-(dipropylcarbamothioylamino)benzene-1,4-dicarboxylate
SMILESCCCN(CCC)C(=S)Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C17H24N2O4S/c1-5-9-19(10-6-2)17(24)18-14-11-12(15(20)22-3)7-8-13(14)16(21)23-4/h7-8,11H,5-6,9-10H2,1-4H3,(H,18,24)
InChIKeyXYJNEIHYVNSSGU-UHFFFAOYSA-N
XLogP3.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-(methylcarbamothioylamino)benzoate
CID 727229
Dimethyl 2-({[4-(5-chloro-2-methylphenyl)-1-piperazinyl]carbonothioyl}amino)terephthalate
CID 1830168
Methyl 2-({[(4-methylbenzoyl)amino]carbonothioyl}amino)benzoate
CID 881867
Methyl 3-thioureidobenzoate
CID 726316
Dimethyl 2-acetamidoterephthalate
CID 228014
(E)-4-[2,5-bis(methoxycarbonyl)anilino]-4-oxobut-2-enoic acid
CID 711394
Methyl 3-{[(4-methyl-1-piperazinyl)carbonothioyl]amino}benzoate
CID 726423
Methyl 2-(acetylcarbamothioylamino)benzoate
CID 833655
Methyl 4-(diethylcarbamothioylamino)benzoate
CID 859023
Ethyl 3-{[(4-methylbenzyl)carbamothioyl]amino}benzoate
CID 970082
Methyl 5-(benzoylcarbamothioylamino)-2-morpholin-4-ylbenzoate
CID 2741290
Dimethyl 2-[(1-piperidinylcarbonothioyl)amino]terephthalate
CID 1832317

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(dipropylcarbamothioylamino)benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-(dipropylcarbamothioylamino)benzene-1,4-dicarboxylate (CID 12005372) is dimethyl 2-(dipropylcarbamothioylamino)benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-(dipropylcarbamothioylamino)benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-(dipropylcarbamothioylamino)benzene-1,4-dicarboxylate is CCCN(CCC)C(=S)Nc1cc(C(=O)OC)ccc1C(=O)OC.
What is the InChIKey of dimethyl 2-(dipropylcarbamothioylamino)benzene-1,4-dicarboxylate?
The InChIKey is XYJNEIHYVNSSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-5-9-19(10-6-2)17(24)18-14-11-12(15(20)22-3)7-8-13(14)16(21)23-4/h7-8,11H,5-6,9-10H2,1-4H3,(H,18,24).
What are the key properties of dimethyl 2-(dipropylcarbamothioylamino)benzene-1,4-dicarboxylate?
dimethyl 2-(dipropylcarbamothioylamino)benzene-1,4-dicarboxylate has a molecular weight of 352.46 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(dipropylcarbamothioylamino)benzene-1,4-dicarboxylate is sourced from PubChem (CID 12005372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).