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

C14H20N2O2S2 — CID 8770076

IUPAC3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
SMILESCCN(C(=S)NCc1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N2O2S2/c1-2-16(13-8-9-20(17,18)11-13)14(19)15-10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,15,19)/t13-/m1/s1
InChIKeySODRKOFWUAMNPD-CYBMUJFWSA-N
MW312.46 g/mol
LogP1.57
Rot. Bonds4

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

3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea (PubChem CID 8770076) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea.

Molecular Properties

Compound Name3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
PubChem CID8770076
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Name3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea
SMILESCCN(C(=S)NCc1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N2O2S2/c1-2-16(13-8-9-20(17,18)11-13)14(19)15-10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,15,19)/t13-/m1/s1
InChIKeySODRKOFWUAMNPD-CYBMUJFWSA-N
XLogP1.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 51.57
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

N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108945230
1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(2-methylphenyl)thiourea
CID 8681117
3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
CID 108871318
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-methylpropanediamide
CID 108946063
N-benzyl-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]benzamide
CID 40919641
1-benzyl-3-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 8677912
1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea
CID 108988980
3-[(3-bromophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108898907
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-phenylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 9231953
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)thiourea
CID 9098090
6-(benzylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyrimidine-4-carboxamide
CID 109346498
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-phenylcyclopropane-1-carboxamide
CID 110675464

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea?
The IUPAC name of 3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea (CID 8770076) is 3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea.
What is the SMILES notation for 3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea?
The canonical SMILES for 3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea is CCN(C(=S)NCc1ccccc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea?
The InChIKey is SODRKOFWUAMNPD-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-2-16(13-8-9-20(17,18)11-13)14(19)15-10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,15,19)/t13-/m1/s1.
What are the key properties of 3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea?
3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea has a molecular weight of 312.46 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethylthiourea is sourced from PubChem (CID 8770076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).