methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate

C16H23N3O4S — CID 84548092

IUPACmethyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23N3O4S/c1-16(2,3)23-15(21)18-9-8-17-14(24)19-12-7-5-6-11(10-12)13(20)22-4/h5-7,10H,8-9H2,1-4H3,(H,18,21)(H2,17,19,24)
InChIKeyFDUPOGFVAYEJTR-UHFFFAOYSA-N
MW353.44 g/mol
LogP2.28
Rot. Bonds5

About methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate

methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate (PubChem CID 84548092) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate
PubChem CID84548092
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Namemethyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H23N3O4S/c1-16(2,3)23-15(21)18-9-8-17-14(24)19-12-7-5-6-11(10-12)13(20)22-4/h5-7,10H,8-9H2,1-4H3,(H,18,21)(H2,17,19,24)
InChIKeyFDUPOGFVAYEJTR-UHFFFAOYSA-N
XLogP2.28
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
methyl 3-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]phenyl]benzoate
CID 21191174
methyl 3-(2-methylbutan-2-ylcarbamothioylamino)benzoate
CID 100709472
methyl 3-(2-benzylsulfanylethylcarbamothioylamino)benzoate
CID 100585828
methyl 3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 11110067
methyl 3-[2-(2-chlorophenoxy)ethylcarbamothioylamino]benzoate
CID 100749989
methyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620973
tert-butyl N-[2-[(2,6-difluorophenyl)carbamothioylamino]ethyl]carbamate
CID 84554082
methyl 3-[2-[(4-chlorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100588812
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 14855901
methyl 3-(3-cyclopentyloxypropylcarbamothioylamino)benzoate
CID 100700651
methyl 3-[(2-methoxyphenyl)methylcarbamothioylamino]benzoate
CID 100591236

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate?
The IUPAC name of methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate (CID 84548092) is methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)NCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate?
The InChIKey is FDUPOGFVAYEJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-16(2,3)23-15(21)18-9-8-17-14(24)19-12-7-5-6-11(10-12)13(20)22-4/h5-7,10H,8-9H2,1-4H3,(H,18,21)(H2,17,19,24).
What are the key properties of methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate?
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate has a molecular weight of 353.44 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamothioylamino]benzoate is sourced from PubChem (CID 84548092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).