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

C13H22N2O4S3 — CID 3780631

IUPAC1-butan-2-yl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
SMILESCCC(C)N(C(=S)NC1C=CS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O4S3/c1-3-10(2)15(12-5-7-22(18,19)9-12)13(20)14-11-4-6-21(16,17)8-11/h4,6,10-12H,3,5,7-9H2,1-2H3,(H,14,20)
InChIKeyCUGZFQJFDMLOHM-UHFFFAOYSA-N
MW366.53 g/mol
LogP0.46
Rot. Bonds4

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

1-butan-2-yl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea (PubChem CID 3780631) has the molecular formula C13H22N2O4S3 and a molecular weight of 366.53 g/mol. Its IUPAC name is 1-butan-2-yl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
PubChem CID3780631
Molecular FormulaC13H22N2O4S3
Molecular Weight366.53 g/mol
Exact Mass366.07
IUPAC Name1-butan-2-yl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
SMILESCCC(C)N(C(=S)NC1C=CS(=O)(=O)C1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22N2O4S3/c1-3-10(2)15(12-5-7-22(18,19)9-12)13(20)14-11-4-6-21(16,17)8-11/h4,6,10-12H,3,5,7-9H2,1-2H3,(H,14,20)
InChIKeyCUGZFQJFDMLOHM-UHFFFAOYSA-N
XLogP0.46
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-butan-2-yl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-hydroxyethyl)thiourea
CID 18801591
O-ethyl N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate
CID 43827766
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-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2-methylpropyl)thiourea
CID 43828485
2-(4-acetamidophenyl)sulfanyl-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4876732
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7291333
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7523166
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010468
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8528670
N-[(2R)-butan-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40513413
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677017
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821098

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea?
The IUPAC name of 1-butan-2-yl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea (CID 3780631) is 1-butan-2-yl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea.
What is the SMILES notation for 1-butan-2-yl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea?
The canonical SMILES for 1-butan-2-yl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea is CCC(C)N(C(=S)NC1C=CS(=O)(=O)C1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-butan-2-yl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea?
The InChIKey is CUGZFQJFDMLOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S3/c1-3-10(2)15(12-5-7-22(18,19)9-12)13(20)14-11-4-6-21(16,17)8-11/h4,6,10-12H,3,5,7-9H2,1-2H3,(H,14,20).
What are the key properties of 1-butan-2-yl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea?
1-butan-2-yl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea has a molecular weight of 366.53 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea is sourced from PubChem (CID 3780631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).