1-(4-amino-3-nitrophenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea

C15H14N4O4S — CID 8628054

IUPAC1-(4-amino-3-nitrophenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
SMILESNc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N4O4S/c16-11-3-2-10(6-12(11)19(20)21)18-15(24)17-7-9-1-4-13-14(5-9)23-8-22-13/h1-6H,7-8,16H2,(H2,17,18,24)
InChIKeyALTPFHGRGUXETM-UHFFFAOYSA-N
MW346.37 g/mol
LogP2.39
Rot. Bonds4

About 1-(4-amino-3-nitrophenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea

1-(4-amino-3-nitrophenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea (PubChem CID 8628054) has the molecular formula C15H14N4O4S and a molecular weight of 346.37 g/mol. Its IUPAC name is 1-(4-amino-3-nitrophenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-amino-3-nitrophenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
PubChem CID8628054
Molecular FormulaC15H14N4O4S
Molecular Weight346.37 g/mol
Exact Mass346.07
IUPAC Name1-(4-amino-3-nitrophenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
SMILESNc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14N4O4S/c16-11-3-2-10(6-12(11)19(20)21)18-15(24)17-7-9-1-4-13-14(5-9)23-8-22-13/h1-6H,7-8,16H2,(H2,17,18,24)
InChIKeyALTPFHGRGUXETM-UHFFFAOYSA-N
XLogP2.39
TPSA111.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(2-methyl-3-nitrophenyl)thiourea
CID 7941467
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide
CID 3270500
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(dimethylamino)phenyl]thiourea
CID 3666448
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-4-nitroaniline
CID 82863925
3-N-(1,3-benzodioxol-5-ylmethyl)-5-nitrobenzene-1,3-diamine
CID 80806665
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea
CID 8008670
1-(3-acetylphenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 8626665
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 9212824
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea
CID 2193473
N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
CID 758504
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2352509
N-[4-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]-2-fluorobenzamide
CID 15955548

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-nitrophenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea?
The IUPAC name of 1-(4-amino-3-nitrophenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea (CID 8628054) is 1-(4-amino-3-nitrophenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-amino-3-nitrophenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea?
The canonical SMILES for 1-(4-amino-3-nitrophenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea is Nc1ccc(NC(=S)NCc2ccc3c(c2)OCO3)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-amino-3-nitrophenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea?
The InChIKey is ALTPFHGRGUXETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O4S/c16-11-3-2-10(6-12(11)19(20)21)18-15(24)17-7-9-1-4-13-14(5-9)23-8-22-13/h1-6H,7-8,16H2,(H2,17,18,24).
What are the key properties of 1-(4-amino-3-nitrophenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea?
1-(4-amino-3-nitrophenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea has a molecular weight of 346.37 g/mol, XLogP of 2.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-nitrophenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea is sourced from PubChem (CID 8628054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).