1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea

C16H14N4O4S — CID 9212824

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1cccc(/C=N\NC(=S)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H14N4O4S/c21-20(22)13-3-1-2-11(6-13)9-18-19-16(25)17-8-12-4-5-14-15(7-12)24-10-23-14/h1-7,9H,8,10H2,(H2,17,19,25)/b18-9-
InChIKeySQVQNDWIYYTGMB-NVMNQCDNSA-N
MW358.38 g/mol
LogP2.32
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea (PubChem CID 9212824) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
PubChem CID9212824
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1cccc(/C=N\NC(=S)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H14N4O4S/c21-20(22)13-3-1-2-11(6-13)9-18-19-16(25)17-8-12-4-5-14-15(7-12)24-10-23-14/h1-7,9H,8,10H2,(H2,17,19,25)/b18-9-
InChIKeySQVQNDWIYYTGMB-NVMNQCDNSA-N
XLogP2.32
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 135577103
1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 6280519
(E)-N-(1,3-benzodioxol-5-ylmethoxy)-1-(3-nitrophenyl)methanimine
CID 16545564
1-[(E)-(3-nitrophenyl)methylideneamino]-3-[(4-propoxyphenyl)methyl]thiourea
CID 45057196
1-[[4-(2-methylpropoxy)phenyl]methyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 24838777
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-nitrobenzamide
CID 590072
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-fluorophenyl)methylideneamino]thiourea
CID 9213336
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-3-nitrophenyl)thiourea
CID 7941467
[(3-nitrophenyl)methylideneamino]carbamodithioic acid
CID 1275156
1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111367855
N-benzyl-N'-[(E)-(3-nitrophenyl)methylideneamino]oxamide
CID 46741725
2-[4-[(Z)-(1,3-benzodioxol-5-ylmethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 9212722

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea (CID 9212824) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea is O=[N+]([O-])c1cccc(/C=N\NC(=S)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea?
The InChIKey is SQVQNDWIYYTGMB-NVMNQCDNSA-N. The full InChI is InChI=1S/C16H14N4O4S/c21-20(22)13-3-1-2-11(6-13)9-18-19-16(25)17-8-12-4-5-14-15(7-12)24-10-23-14/h1-7,9H,8,10H2,(H2,17,19,25)/b18-9-.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea has a molecular weight of 358.38 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 9212824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).