1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]thiourea

C21H22N4O3S — CID 8979660

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]thiourea
SMILESC/C(=N/NC(=S)NCc1ccc2c(c1)OCO2)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C21H22N4O3S/c1-14(16-5-7-17(8-6-16)25-10-2-3-20(25)26)23-24-21(29)22-12-15-4-9-18-19(11-15)28-13-27-18/h4-9,11H,2-3,10,12-13H2,1H3,(H2,22,24,29)/b23-14-
InChIKeyHRNCZCSSGUIHOU-UCQKPKSFSA-N
MW410.50 g/mol
LogP2.93
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]thiourea (PubChem CID 8979660) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]thiourea
PubChem CID8979660
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]thiourea
SMILESC/C(=N/NC(=S)NCc1ccc2c(c1)OCO2)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C21H22N4O3S/c1-14(16-5-7-17(8-6-16)25-10-2-3-20(25)26)23-24-21(29)22-12-15-4-9-18-19(11-15)28-13-27-18/h4-9,11H,2-3,10,12-13H2,1H3,(H2,22,24,29)/b23-14-
InChIKeyHRNCZCSSGUIHOU-UCQKPKSFSA-N
XLogP2.93
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-(2-oxopiperidin-1-yl)benzamide
CID 18093380
1-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]-3-propylthiourea
CID 8981475
1-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 8870557
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-4-(2-oxopiperidin-1-yl)benzamide
CID 18116240
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111380177
1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]thiourea
CID 8979334
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(furan-2-yl)ethylideneamino]thiourea
CID 9213380
N-(1,3-benzodioxol-5-ylmethyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 18584418
2-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]acetamide
CID 126150748
2-(1,3-benzodioxol-5-yl)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]acetamide
CID 126050691
1-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]phenyl]pyrrolidin-2-one
CID 9171334
1-(1,3-benzodioxol-5-ylmethyl)-3-(cycloheptylideneamino)thiourea
CID 9213046

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]thiourea (CID 8979660) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]thiourea is C/C(=N/NC(=S)NCc1ccc2c(c1)OCO2)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]thiourea?
The InChIKey is HRNCZCSSGUIHOU-UCQKPKSFSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-14(16-5-7-17(8-6-16)25-10-2-3-20(25)26)23-24-21(29)22-12-15-4-9-18-19(11-15)28-13-27-18/h4-9,11H,2-3,10,12-13H2,1H3,(H2,22,24,29)/b23-14-.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]thiourea has a molecular weight of 410.50 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]thiourea is sourced from PubChem (CID 8979660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).