1-(1,3-benzodioxol-5-yl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea

C22H19N3O3S2 — CID 2957968

IUPAC1-(1,3-benzodioxol-5-yl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea
SMILESO=C(NNC(=S)Nc1ccc2c(c1)OCO2)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C22H19N3O3S2/c26-21(20(15-7-3-1-4-8-15)30-17-9-5-2-6-10-17)24-25-22(29)23-16-11-12-18-19(13-16)28-14-27-18/h1-13,20H,14H2,(H,24,26)(H2,23,25,29)
InChIKeyASDDJMBDKJYFLN-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.27
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea

1-(1,3-benzodioxol-5-yl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea (PubChem CID 2957968) has the molecular formula C22H19N3O3S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea
PubChem CID2957968
Molecular FormulaC22H19N3O3S2
Molecular Weight437.55 g/mol
Exact Mass437.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea
SMILESO=C(NNC(=S)Nc1ccc2c(c1)OCO2)C(Sc1ccccc1)c1ccccc1
InChIInChI=1S/C22H19N3O3S2/c26-21(20(15-7-3-1-4-8-15)30-17-9-5-2-6-10-17)24-25-22(29)23-16-11-12-18-19(13-16)28-14-27-18/h1-13,20H,14H2,(H,24,26)(H2,23,25,29)
InChIKeyASDDJMBDKJYFLN-UHFFFAOYSA-N
XLogP4.27
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenyl-2-phenylsulfanylacetamide
CID 8896524
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316537
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-phenyl-2-phenylsulfanylacetate
CID 4159737
4-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 18897269
N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 21168462
N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906977
N-(1,3-benzodioxol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316322
N-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-2-phenylsulfanylacetamide
CID 2904025
2-(3-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylacetamide
CID 18901216
N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylbutanamide
CID 23886320
1-(2-chlorophenyl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea
CID 17374997
(2R)-N-(1,3-benzodioxol-5-yl)-2-chloro-2-phenylacetamide
CID 93239229

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea (CID 2957968) is 1-(1,3-benzodioxol-5-yl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea is O=C(NNC(=S)Nc1ccc2c(c1)OCO2)C(Sc1ccccc1)c1ccccc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea?
The InChIKey is ASDDJMBDKJYFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S2/c26-21(20(15-7-3-1-4-8-15)30-17-9-5-2-6-10-17)24-25-22(29)23-16-11-12-18-19(13-16)28-14-27-18/h1-13,20H,14H2,(H,24,26)(H2,23,25,29).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea?
1-(1,3-benzodioxol-5-yl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea has a molecular weight of 437.55 g/mol, XLogP of 4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[(2-phenyl-2-phenylsulfanylacetyl)amino]thiourea is sourced from PubChem (CID 2957968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).