3-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea

C18H24N2O5S2 — CID 8769796

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESO=S1(=O)CC[C@H](N(C[C@@H]2CCCO2)C(=S)NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H24N2O5S2/c21-27(22)7-5-14(11-27)20(10-15-2-1-6-23-15)18(26)19-9-13-3-4-16-17(8-13)25-12-24-16/h3-4,8,14-15H,1-2,5-7,9-12H2,(H,19,26)/t14-,15-/m0/s1
InChIKeyRYZRIJTVZOCUJW-GJZGRUSLSA-N
MW412.53 g/mol
LogP1.46
Rot. Bonds5

About 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea

3-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 8769796) has the molecular formula C18H24N2O5S2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID8769796
Molecular FormulaC18H24N2O5S2
Molecular Weight412.53 g/mol
Exact Mass412.11
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESO=S1(=O)CC[C@H](N(C[C@@H]2CCCO2)C(=S)NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H24N2O5S2/c21-27(22)7-5-14(11-27)20(10-15-2-1-6-23-15)18(26)19-9-13-3-4-16-17(8-13)25-12-24-16/h3-4,8,14-15H,1-2,5-7,9-12H2,(H,19,26)/t14-,15-/m0/s1
InChIKeyRYZRIJTVZOCUJW-GJZGRUSLSA-N
XLogP1.46
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8769817
3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 8785848
3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8680751
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethylurea
CID 125129867
1,3-bis(1,1-dioxothiolan-3-yl)-1-(oxolan-2-ylmethyl)thiourea
CID 3788612
3-(3-chloro-4-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8769759
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8680739
1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2R)-oxolan-2-yl]methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8680787
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 9449872
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 9449873
N-(1,3-benzodioxol-5-ylmethyl)-1,1-dioxothiolan-3-amine
CID 43087894
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7222598

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 8769796) is 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea is O=S1(=O)CC[C@H](N(C[C@@H]2CCCO2)C(=S)NCc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is RYZRIJTVZOCUJW-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H24N2O5S2/c21-27(22)7-5-14(11-27)20(10-15-2-1-6-23-15)18(26)19-9-13-3-4-16-17(8-13)25-12-24-16/h3-4,8,14-15H,1-2,5-7,9-12H2,(H,19,26)/t14-,15-/m0/s1.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea?
3-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 412.53 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 8769796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).