1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea

C17H17N3O5S — CID 8008670

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea
SMILESO=[N+]([O-])c1ccc([C@H](O)CNC(=S)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17N3O5S/c21-14(12-2-4-13(5-3-12)20(22)23)9-19-17(26)18-8-11-1-6-15-16(7-11)25-10-24-15/h1-7,14,21H,8-10H2,(H2,18,19,26)/t14-/m1/s1
InChIKeyRHPPOQWODLOVPC-CQSZACIVSA-N
MW375.41 g/mol
LogP2.02
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea (PubChem CID 8008670) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea
PubChem CID8008670
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea
SMILESO=[N+]([O-])c1ccc([C@H](O)CNC(=S)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H17N3O5S/c21-14(12-2-4-13(5-3-12)20(22)23)9-19-17(26)18-8-11-1-6-15-16(7-11)25-10-24-15/h1-7,14,21H,8-10H2,(H2,18,19,26)/t14-/m1/s1
InChIKeyRHPPOQWODLOVPC-CQSZACIVSA-N
XLogP2.02
TPSA105.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
CID 758504
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide
CID 3270500
1-(4-amino-3-nitrophenyl)-3-(1,3-benzodioxol-5-ylmethyl)thiourea
CID 8628054
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide
CID 71803892
1-(3,5-dimethylphenyl)-3-[2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea
CID 46800287
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 9212824
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine
CID 119152965
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-methyl-3-nitrophenyl)thiourea
CID 7941467
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111845196
N-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-5-nitrobenzamide
CID 30267340
(1S)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 94172257
(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 94172256

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea (CID 8008670) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea is O=[N+]([O-])c1ccc([C@H](O)CNC(=S)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea?
The InChIKey is RHPPOQWODLOVPC-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17N3O5S/c21-14(12-2-4-13(5-3-12)20(22)23)9-19-17(26)18-8-11-1-6-15-16(7-11)25-10-24-15/h1-7,14,21H,8-10H2,(H2,18,19,26)/t14-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea has a molecular weight of 375.41 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea is sourced from PubChem (CID 8008670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).