1-[(2S)-butan-2-yl]-3-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea

C13H22N2O4S3 — CID 2044969

IUPAC1-[(2S)-butan-2-yl]-3-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
SMILESCC[C@H](C)N(C(=S)NC1=CS(=O)(=O)CC1)[C@@H]1CCS(=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/h8,10,12H,3-7,9H2,1-2H3,(H,14,20)/t10-,12+/m0/s1
InChIKeyQNTVHVZMXKBFQQ-CMPLNLGQSA-N
MW366.53 g/mol
LogP0.81
Rot. Bonds4

About 1-[(2S)-butan-2-yl]-3-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea

1-[(2S)-butan-2-yl]-3-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea (PubChem CID 2044969) has the molecular formula C13H22N2O4S3 and a molecular weight of 366.53 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
PubChem CID2044969
Molecular FormulaC13H22N2O4S3
Molecular Weight366.53 g/mol
Exact Mass366.07
IUPAC Name1-[(2S)-butan-2-yl]-3-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
SMILESCC[C@H](C)N(C(=S)NC1=CS(=O)(=O)CC1)[C@@H]1CCS(=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/h8,10,12H,3-7,9H2,1-2H3,(H,14,20)/t10-,12+/m0/s1
InChIKeyQNTVHVZMXKBFQQ-CMPLNLGQSA-N
XLogP0.81
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 ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 1994183
1-[(2R)-butan-2-yl]-3-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 2044968
3-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea
CID 3316245
1-Butyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
CID 3370256
3-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-(2-methylpropyl)thiourea
CID 3654188
3-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylthiourea
CID 3654545
1-Butyl-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
CID 3760327
1-Butan-2-yl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
CID 3780631
1-(Dimethylamino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)thiourea
CID 3785103
3-(1,1-Dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-ethylthiourea
CID 3789184
3-(1,1-Dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-methylthiourea
CID 3791486
3-(1,1-Dioxo-2,3-dihydrothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)-1-propylthiourea
CID 4312332

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea (CID 2044969) is 1-[(2S)-butan-2-yl]-3-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea is CC[C@H](C)N(C(=S)NC1=CS(=O)(=O)CC1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea?
The InChIKey is QNTVHVZMXKBFQQ-CMPLNLGQSA-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/h8,10,12H,3-7,9H2,1-2H3,(H,14,20)/t10-,12+/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea?
1-[(2S)-butan-2-yl]-3-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea has a molecular weight of 366.53 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-(1,1-dioxo-2,3-dihydrothiophen-4-yl)-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea is sourced from PubChem (CID 2044969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).