ethyl 2-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate

C20H27N5O2S — CID 3854553

IUPACethyl 2-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=S)N1CCCN(Cc2nccn2C)CC1
InChIInChI=1S/C20H27N5O2S/c1-3-27-19(26)16-7-4-5-8-17(16)22-20(28)25-11-6-10-24(13-14-25)15-18-21-9-12-23(18)2/h4-5,7-9,12H,3,6,10-11,13-15H2,1-2H3,(H,22,28)
InChIKeyZMNNEZTYPSVRMB-UHFFFAOYSA-N
MW401.54 g/mol
LogP2.50
Rot. Bonds5

About ethyl 2-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate

ethyl 2-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate (PubChem CID 3854553) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is ethyl 2-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate
PubChem CID3854553
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Nameethyl 2-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=S)N1CCCN(Cc2nccn2C)CC1
InChIInChI=1S/C20H27N5O2S/c1-3-27-19(26)16-7-4-5-8-17(16)22-20(28)25-11-6-10-24(13-14-25)15-18-21-9-12-23(18)2/h4-5,7-9,12H,3,6,10-11,13-15H2,1-2H3,(H,22,28)
InChIKeyZMNNEZTYPSVRMB-UHFFFAOYSA-N
XLogP2.50
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(piperidine-1-carbothioylamino)benzoate
CID 12005435
N-(2-iodophenyl)-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide
CID 3710390
methyl 5-[[4-[(2-ethoxycarbonylphenyl)carbamoyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3750382
ethyl 2-[4-[[4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl]amino]phenyl]acetate
CID 72841656
ethyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
CID 2134491
(3-ethoxythiophen-2-yl)-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 3737844
ethyl 2-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoacetyl]amino]benzoate
CID 108501814
ethyl 2-[[4-(3-methylbutyl)piperazine-1-carbonyl]amino]benzoate
CID 113110699
ethyl 2-[[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113108045
ethyl 2-[[3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108961005
ethyl 4-[(2-methylphenyl)carbamothioyl]piperazine-1-carboxylate
CID 886863
ethyl 2-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]benzoate
CID 108995538

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate (CID 3854553) is ethyl 2-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=S)N1CCCN(Cc2nccn2C)CC1.
What is the InChIKey of ethyl 2-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate?
The InChIKey is ZMNNEZTYPSVRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-3-27-19(26)16-7-4-5-8-17(16)22-20(28)25-11-6-10-24(13-14-25)15-18-21-9-12-23(18)2/h4-5,7-9,12H,3,6,10-11,13-15H2,1-2H3,(H,22,28).
What are the key properties of ethyl 2-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate?
ethyl 2-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate has a molecular weight of 401.54 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate is sourced from PubChem (CID 3854553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).