1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-propylthiourea

C16H24N2O3S2 — CID 8683186

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-propylthiourea
SMILESCCCN(C(=S)Nc1ccc(OCC)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H24N2O3S2/c1-3-10-18(14-9-11-23(19,20)12-14)16(22)17-13-5-7-15(8-6-13)21-4-2/h5-8,14H,3-4,9-12H2,1-2H3,(H,17,22)/t14-/m1/s1
InChIKeyROCGNHUQMXHISZ-CQSZACIVSA-N
MW356.51 g/mol
LogP2.68
Rot. Bonds6

About 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-propylthiourea

1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-propylthiourea (PubChem CID 8683186) has the molecular formula C16H24N2O3S2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-propylthiourea.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-propylthiourea
PubChem CID8683186
Molecular FormulaC16H24N2O3S2
Molecular Weight356.51 g/mol
Exact Mass356.12
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-propylthiourea
SMILESCCCN(C(=S)Nc1ccc(OCC)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H24N2O3S2/c1-3-10-18(14-9-11-23(19,20)12-14)16(22)17-13-5-7-15(8-6-13)21-4-2/h5-8,14H,3-4,9-12H2,1-2H3,(H,17,22)/t14-/m1/s1
InChIKeyROCGNHUQMXHISZ-CQSZACIVSA-N
XLogP2.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-3-(4-ethoxyphenyl)-1-(2-methylpropyl)thiourea
CID 8683130
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-(furan-2-ylmethyl)thiourea
CID 8683014
N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxyphenyl)-N-propylacetamide
CID 78789041
3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-propylthiourea
CID 9235787
N-(1,1-dioxothiolan-3-yl)-N'-(4-ethoxyphenyl)-N-ethyl-2,2-dimethylpropanediamide
CID 108965272
1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea
CID 8682331
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)-1-(3-methoxypropyl)thiourea
CID 9098075
3-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(3-methoxypropyl)thiourea
CID 9098072
1-butyl-3-(3,4-dimethylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 8682291
3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea
CID 3316245
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-ethoxy-2-methylphenyl)-1-propylurea
CID 97098685
2-(4-acetylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 55327740

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-propylthiourea?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-propylthiourea (CID 8683186) is 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-propylthiourea.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-propylthiourea?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-propylthiourea is CCCN(C(=S)Nc1ccc(OCC)cc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-propylthiourea?
The InChIKey is ROCGNHUQMXHISZ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24N2O3S2/c1-3-10-18(14-9-11-23(19,20)12-14)16(22)17-13-5-7-15(8-6-13)21-4-2/h5-8,14H,3-4,9-12H2,1-2H3,(H,17,22)/t14-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-propylthiourea?
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-propylthiourea has a molecular weight of 356.51 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-propylthiourea is sourced from PubChem (CID 8683186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).