3-(3,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea

C15H22N2O2S2 — CID 8681140

IUPAC3-(3,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
SMILESCCN(C(=S)Nc1cc(C)cc(C)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H22N2O2S2/c1-4-17(14-5-6-21(18,19)10-14)15(20)16-13-8-11(2)7-12(3)9-13/h7-9,14H,4-6,10H2,1-3H3,(H,16,20)/t14-/m1/s1
InChIKeyIGHAONXRCDCYBU-CQSZACIVSA-N
MW326.49 g/mol
LogP2.51
Rot. Bonds3

About 3-(3,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea

3-(3,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea (PubChem CID 8681140) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
PubChem CID8681140
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name3-(3,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
SMILESCCN(C(=S)Nc1cc(C)cc(C)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H22N2O2S2/c1-4-17(14-5-6-21(18,19)10-14)15(20)16-13-8-11(2)7-12(3)9-13/h7-9,14H,4-6,10H2,1-3H3,(H,16,20)/t14-/m1/s1
InChIKeyIGHAONXRCDCYBU-CQSZACIVSA-N
XLogP2.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(4-propan-2-ylphenyl)thiourea
CID 8681124
1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(2-methylphenyl)thiourea
CID 8681117
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3,5-dimethylphenyl)acetamide
CID 113165037
3-[3-(dimethylsulfamoyl)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8681111
1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 8682291
3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea
CID 9235787
N-(3,5-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 42917926
N-(3,5-dimethylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 29112590
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,4,6-trimethylbenzamide
CID 110761487
3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
CID 8770076
3-(3,5-dimethoxyphenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108869478
2-[(3-bromophenyl)carbamothioyl-[(3R)-1,1-dioxothiolan-3-yl]amino]ethyl-dimethylazanium
CID 9237348

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea?
The IUPAC name of 3-(3,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea (CID 8681140) is 3-(3,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea?
The canonical SMILES for 3-(3,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea is CCN(C(=S)Nc1cc(C)cc(C)c1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea?
The InChIKey is IGHAONXRCDCYBU-CQSZACIVSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-4-17(14-5-6-21(18,19)10-14)15(20)16-13-8-11(2)7-12(3)9-13/h7-9,14H,4-6,10H2,1-3H3,(H,16,20)/t14-/m1/s1.
What are the key properties of 3-(3,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea?
3-(3,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea has a molecular weight of 326.49 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea is sourced from PubChem (CID 8681140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).