1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]thiourea

C18H19ClN4O5S2 — CID 24637335

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]thiourea
SMILESCS(=O)(=O)N(CC(=O)NNC(=S)NCc1ccc2c(c1)OCO2)c1cccc(Cl)c1
InChIInChI=1S/C18H19ClN4O5S2/c1-30(25,26)23(14-4-2-3-13(19)8-14)10-17(24)21-22-18(29)20-9-12-5-6-15-16(7-12)28-11-27-15/h2-8H,9-11H2,1H3,(H,21,24)(H2,20,22,29)
InChIKeyLZOSKBXRQFOARX-UHFFFAOYSA-N
MW470.96 g/mol
LogP1.53
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]thiourea (PubChem CID 24637335) has the molecular formula C18H19ClN4O5S2 and a molecular weight of 470.96 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]thiourea
PubChem CID24637335
Molecular FormulaC18H19ClN4O5S2
Molecular Weight470.96 g/mol
Exact Mass470.05
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]thiourea
SMILESCS(=O)(=O)N(CC(=O)NNC(=S)NCc1ccc2c(c1)OCO2)c1cccc(Cl)c1
InChIInChI=1S/C18H19ClN4O5S2/c1-30(25,26)23(14-4-2-3-13(19)8-14)10-17(24)21-22-18(29)20-9-12-5-6-15-16(7-12)28-11-27-15/h2-8H,9-11H2,1H3,(H,21,24)(H2,20,22,29)
InChIKeyLZOSKBXRQFOARX-UHFFFAOYSA-N
XLogP1.53
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide
CID 1090652
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetamide
CID 1090564
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 1297414
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 2223195
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide
CID 1090676
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 3955567
2-(3-chloro-N-methylsulfonylanilino)-N-ethylacetamide
CID 3139153
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-(4-chlorophenyl)sulfonylanilino)acetamide
CID 21372613
N-(1,3-benzodioxol-5-ylmethyl)-2-[N-(dimethylsulfamoyl)anilino]acetamide
CID 2973295
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-1-(3-chlorophenyl)ethyl]thiourea
CID 8676137
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-chlorophenyl)acetamide
CID 6488401
N-(1,3-benzodioxol-5-ylmethyl)-4-(2,5-dichloro-N-methylsulfonylanilino)butanamide
CID 21367254

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]thiourea (CID 24637335) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]thiourea is CS(=O)(=O)N(CC(=O)NNC(=S)NCc1ccc2c(c1)OCO2)c1cccc(Cl)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]thiourea?
The InChIKey is LZOSKBXRQFOARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O5S2/c1-30(25,26)23(14-4-2-3-13(19)8-14)10-17(24)21-22-18(29)20-9-12-5-6-15-16(7-12)28-11-27-15/h2-8H,9-11H2,1H3,(H,21,24)(H2,20,22,29).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]thiourea has a molecular weight of 470.96 g/mol, XLogP of 1.53, 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-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]thiourea is sourced from PubChem (CID 24637335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).