1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-3-nitrophenyl)thiourea

C16H15N3O4S — CID 7941467

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-3-nitrophenyl)thiourea
SMILESCc1c(NC(=S)NCc2ccc3c(c2)OCO3)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O4S/c1-10-12(3-2-4-13(10)19(20)21)18-16(24)17-8-11-5-6-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3,(H2,17,18,24)
InChIKeyXJNHJMVIRFJDEI-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.12
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-3-nitrophenyl)thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-3-nitrophenyl)thiourea (PubChem CID 7941467) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-3-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-3-nitrophenyl)thiourea
PubChem CID7941467
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-3-nitrophenyl)thiourea
SMILESCc1c(NC(=S)NCc2ccc3c(c2)OCO3)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O4S/c1-10-12(3-2-4-13(10)19(20)21)18-16(24)17-8-11-5-6-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3,(H2,17,18,24)
InChIKeyXJNHJMVIRFJDEI-UHFFFAOYSA-N
XLogP3.12
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564435
1-(4-amino-3-nitrophenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 8628054
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 35777918
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111843869
3-(1,3-benzodioxol-5-ylmethylamino)-4-methyl-5-nitrobenzonitrile
CID 47044501
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methylphenyl)methyl]thiourea;ethane
CID 143498202
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methyl-3-nitroaniline
CID 43804373
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 9212824
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-nitroaniline
CID 33106856
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 51695613
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide
CID 916526
N-[5-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 40832392

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-3-nitrophenyl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-3-nitrophenyl)thiourea (CID 7941467) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-3-nitrophenyl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-3-nitrophenyl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-3-nitrophenyl)thiourea is Cc1c(NC(=S)NCc2ccc3c(c2)OCO3)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-3-nitrophenyl)thiourea?
The InChIKey is XJNHJMVIRFJDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-10-12(3-2-4-13(10)19(20)21)18-16(24)17-8-11-5-6-14-15(7-11)23-9-22-14/h2-7H,8-9H2,1H3,(H2,17,18,24).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-3-nitrophenyl)thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-3-nitrophenyl)thiourea has a molecular weight of 345.38 g/mol, XLogP of 3.12, 4 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-(2-methyl-3-nitrophenyl)thiourea is sourced from PubChem (CID 7941467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).