methyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate

C15H18N4O2S — CID 100664991

IUPACmethyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCCn2ccnc2)c1
InChIInChI=1S/C15H18N4O2S/c1-21-14(20)12-4-2-5-13(10-12)18-15(22)17-6-3-8-19-9-7-16-11-19/h2,4-5,7,9-11H,3,6,8H2,1H3,(H2,17,18,22)
InChIKeyZGCOIOZIWZLAAK-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.05
Rot. Bonds6

About methyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate

methyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate (PubChem CID 100664991) has the molecular formula C15H18N4O2S and a molecular weight of 318.40 g/mol. Its IUPAC name is methyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
PubChem CID100664991
Molecular FormulaC15H18N4O2S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Namemethyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=S)NCCCn2ccnc2)c1
InChIInChI=1S/C15H18N4O2S/c1-21-14(20)12-4-2-5-13(10-12)18-15(22)17-6-3-8-19-9-7-16-11-19/h2,4-5,7,9-11H,3,6,8H2,1H3,(H2,17,18,22)
InChIKeyZGCOIOZIWZLAAK-UHFFFAOYSA-N
XLogP2.05
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.05
H-Bond Donors ≤ 52
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-(3-imidazol-1-ylpropylcarbamothioylamino)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

ethyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate
CID 100665007
methyl 3-(butylcarbamothioylamino)benzoate
CID 17265371
methyl 3-(3-piperidin-1-ylpropylcarbamothioylamino)benzoate
CID 100620973
3-benzamido-N-(3-imidazol-1-ylpropyl)benzamide
CID 4144744
1-(3,4-difluorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 100664909
1-(3,5-dimethylphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 4506024
N-(3-imidazol-1-ylpropyl)-N'-(3-methylphenyl)oxamide
CID 2890255
methyl 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylcarbamothioylamino]benzoate
CID 100741289
1-(3-imidazol-1-ylpropyl)-3-(4-methylsulfanylphenyl)thiourea
CID 6539187
1-(4-bromo-3-chlorophenyl)-3-(3-imidazol-1-ylpropyl)thiourea
CID 100664878
1-(2-imidazol-1-ylethyl)-3-phenylthiourea
CID 115570770
methyl 3-[3-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propylcarbamothioylamino]benzoate
CID 100740469

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate?
The IUPAC name of methyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate (CID 100664991) is methyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate.
What is the SMILES notation for methyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate?
The canonical SMILES for methyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate is COC(=O)c1cccc(NC(=S)NCCCn2ccnc2)c1.
What is the InChIKey of methyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate?
The InChIKey is ZGCOIOZIWZLAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2S/c1-21-14(20)12-4-2-5-13(10-12)18-15(22)17-6-3-8-19-9-7-16-11-19/h2,4-5,7,9-11H,3,6,8H2,1H3,(H2,17,18,22).
What are the key properties of methyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate?
methyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate has a molecular weight of 318.40 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-imidazol-1-ylpropylcarbamothioylamino)benzoate is sourced from PubChem (CID 100664991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).