1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea

C14H15N3O3S3 — CID 164663188

IUPAC1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea
SMILESCCOc1ccc2nc(NC(=S)NC3=CCS(=O)(=O)C3)sc2c1
InChIInChI=1S/C14H15N3O3S3/c1-2-20-10-3-4-11-12(7-10)22-14(16-11)17-13(21)15-9-5-6-23(18,19)8-9/h3-5,7H,2,6,8H2,1H3,(H2,15,16,17,21)
InChIKeyGBDRATKHHQIAGH-UHFFFAOYSA-N
MW369.49 g/mol
LogP2.29
Rot. Bonds4

About 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea

1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea (PubChem CID 164663188) has the molecular formula C14H15N3O3S3 and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea
PubChem CID164663188
Molecular FormulaC14H15N3O3S3
Molecular Weight369.49 g/mol
Exact Mass369.03
IUPAC Name1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea
SMILESCCOc1ccc2nc(NC(=S)NC3=CCS(=O)(=O)C3)sc2c1
InChIInChI=1S/C14H15N3O3S3/c1-2-20-10-3-4-11-12(7-10)22-14(16-11)17-13(21)15-9-5-6-23(18,19)8-9/h3-5,7H,2,6,8H2,1H3,(H2,15,16,17,21)
InChIKeyGBDRATKHHQIAGH-UHFFFAOYSA-N
XLogP2.29
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea
CID 3458373
N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3-benzothiazol-2-amine
CID 79516069
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
trans-(1S,2S)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylcyclopropane-1-carboxamide
CID 8883363
3-(6-ethoxy-1,3-benzothiazol-2-yl)-1,1-diethylurea
CID 3926238
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 7222723
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 7222718
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-hydroxycyclopentane-1-carboxamide
CID 110014465
5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 3704578
butyl N-(6-ethoxy-1,3-benzothiazol-2-yl)carbamate
CID 108747722
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3,5-dimethylbenzamide
CID 2834320
methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 108747758

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea?
The IUPAC name of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea (CID 164663188) is 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea.
What is the SMILES notation for 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea?
The canonical SMILES for 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea is CCOc1ccc2nc(NC(=S)NC3=CCS(=O)(=O)C3)sc2c1.
What is the InChIKey of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea?
The InChIKey is GBDRATKHHQIAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S3/c1-2-20-10-3-4-11-12(7-10)22-14(16-11)17-13(21)15-9-5-6-23(18,19)8-9/h3-5,7H,2,6,8H2,1H3,(H2,15,16,17,21).
What are the key properties of 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea?
1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea has a molecular weight of 369.49 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)thiourea is sourced from PubChem (CID 164663188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).