methyl 2-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbothioyl]amino]phenyl]acetate

C19H23N3O3S — CID 100568567

IUPACmethyl 2-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbothioyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)N2CCN(Cc3ccco3)CC2)cc1
InChIInChI=1S/C19H23N3O3S/c1-24-18(23)13-15-4-6-16(7-5-15)20-19(26)22-10-8-21(9-11-22)14-17-3-2-12-25-17/h2-7,12H,8-11,13-14H2,1H3,(H,20,26)
InChIKeyHHHNABLJQSNGPW-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.51
Rot. Bonds5

About methyl 2-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbothioyl]amino]phenyl]acetate

methyl 2-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbothioyl]amino]phenyl]acetate (PubChem CID 100568567) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is methyl 2-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbothioyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbothioyl]amino]phenyl]acetate
PubChem CID100568567
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Namemethyl 2-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbothioyl]amino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)N2CCN(Cc3ccco3)CC2)cc1
InChIInChI=1S/C19H23N3O3S/c1-24-18(23)13-15-4-6-16(7-5-15)20-19(26)22-10-8-21(9-11-22)14-17-3-2-12-25-17/h2-7,12H,8-11,13-14H2,1H3,(H,20,26)
InChIKeyHHHNABLJQSNGPW-UHFFFAOYSA-N
XLogP2.51
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.51
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 2-[4-[[4-(2-hydroxyethyl)piperazine-1-carbothioyl]amino]phenyl]acetate
CID 899231
N,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 859016
4-(furan-2-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 3191989
4-(furan-2-ylmethyl)-N-propylpiperazine-1-carbothioamide
CID 19293379
tert-butyl N-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]carbamate
CID 86892866
2-(4-ethoxyphenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
CID 17249513
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17249414
1-[4-(furan-2-ylmethyl)piperazin-1-yl]butane-1,3-dione
CID 54876665
ethyl 1-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
CID 2946996
dimethyl 5-[[4-(furan-2-ylmethyl)-1,4-diazepane-1-carbonyl]amino]benzene-1,3-dicarboxylate
CID 3730921
2-bromo-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
CID 63680467
4-[(2-bromophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carbothioamide
CID 19291663

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbothioyl]amino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbothioyl]amino]phenyl]acetate (CID 100568567) is methyl 2-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbothioyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbothioyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbothioyl]amino]phenyl]acetate is COC(=O)Cc1ccc(NC(=S)N2CCN(Cc3ccco3)CC2)cc1.
What is the InChIKey of methyl 2-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbothioyl]amino]phenyl]acetate?
The InChIKey is HHHNABLJQSNGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-24-18(23)13-15-4-6-16(7-5-15)20-19(26)22-10-8-21(9-11-22)14-17-3-2-12-25-17/h2-7,12H,8-11,13-14H2,1H3,(H,20,26).
What are the key properties of methyl 2-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbothioyl]amino]phenyl]acetate?
methyl 2-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbothioyl]amino]phenyl]acetate has a molecular weight of 373.48 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbothioyl]amino]phenyl]acetate is sourced from PubChem (CID 100568567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).