3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)thiourea

C11H18N2O5S3 — CID 18801591

IUPAC3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)thiourea
SMILESO=S1(=O)C=CC(NC(=S)N(CCO)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C11H18N2O5S3/c14-4-3-13(10-2-6-21(17,18)8-10)11(19)12-9-1-5-20(15,16)7-9/h1,5,9-10,14H,2-4,6-8H2,(H,12,19)
InChIKeyMTRVNGRRTGZPFN-UHFFFAOYSA-N
MW354.48 g/mol
LogP-1.35
Rot. Bonds4

About 3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)thiourea

3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)thiourea (PubChem CID 18801591) has the molecular formula C11H18N2O5S3 and a molecular weight of 354.48 g/mol. Its IUPAC name is 3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)thiourea
PubChem CID18801591
Molecular FormulaC11H18N2O5S3
Molecular Weight354.48 g/mol
Exact Mass354.04
IUPAC Name3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)thiourea
SMILESO=S1(=O)C=CC(NC(=S)N(CCO)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C11H18N2O5S3/c14-4-3-13(10-2-6-21(17,18)8-10)11(19)12-9-1-5-20(15,16)7-9/h1,5,9-10,14H,2-4,6-8H2,(H,12,19)
InChIKeyMTRVNGRRTGZPFN-UHFFFAOYSA-N
XLogP-1.35
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 5-1.35
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-butan-2-yl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
CID 3780631
potassium N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamodithioate
CID 18876358
O-[2-[bis[2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioyloxy]ethyl]amino]ethyl] N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate
CID 102566838
1-butyl-1,3-bis(1,1-dioxothiolan-3-yl)thiourea
CID 4521203
4-amino-N-(1,1-dioxothiolan-3-yl)-3-fluoro-N-(2-hydroxyethyl)benzamide
CID 62680785
2-hydroxyethyl N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)carbamate
CID 79345370
N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)propanamide
CID 60743082
1-benzyl-3-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 8677912
3-bromo-4-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)benzamide
CID 107999423
1-(1,1-dioxothiolan-3-yl)-3-[6-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea
CID 18801531
N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-2-(prop-2-enylamino)acetamide
CID 79285029
3-[(3S)-1,1-dioxothiolan-3-yl]-1,1-bis(2-hydroxyethyl)thiourea
CID 40549359

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)thiourea?
The IUPAC name of 3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)thiourea (CID 18801591) is 3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)thiourea.
What is the SMILES notation for 3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)thiourea?
The canonical SMILES for 3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)thiourea is O=S1(=O)C=CC(NC(=S)N(CCO)C2CCS(=O)(=O)C2)C1.
What is the InChIKey of 3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)thiourea?
The InChIKey is MTRVNGRRTGZPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5S3/c14-4-3-13(10-2-6-21(17,18)8-10)11(19)12-9-1-5-20(15,16)7-9/h1,5,9-10,14H,2-4,6-8H2,(H,12,19).
What are the key properties of 3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)thiourea?
3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)thiourea has a molecular weight of 354.48 g/mol, XLogP of -1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 18801591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).