1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea

C6H12N2O2S2 — CID 7178311

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea
SMILESCNC(=S)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C6H12N2O2S2/c1-7-6(11)8-5-2-3-12(9,10)4-5/h5H,2-4H2,1H3,(H2,7,8,11)/t5-/m0/s1
InChIKeyKRZLCYJWWYBRGK-YFKPBYRVSA-N
MW208.31 g/mol
LogP-0.73
Rot. Bonds1

About 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea

1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea (PubChem CID 7178311) has the molecular formula C6H12N2O2S2 and a molecular weight of 208.31 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea
PubChem CID7178311
Molecular FormulaC6H12N2O2S2
Molecular Weight208.31 g/mol
Exact Mass208.03
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea
SMILESCNC(=S)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C6H12N2O2S2/c1-7-6(11)8-5-2-3-12(9,10)4-5/h5H,2-4H2,1H3,(H2,7,8,11)/t5-/m0/s1
InChIKeyKRZLCYJWWYBRGK-YFKPBYRVSA-N
XLogP-0.73
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 5-0.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[(3S)-1,1-dioxothiolan-3-yl]amino]thiourea
CID 40603718
1-(1,1-dioxothiolan-3-yl)-3-propylthiourea
CID 74645340
O-propan-2-yl N-(1,1-dioxothiolan-3-yl)carbamothioate
CID 16637214
N-[[(3S)-1,1-dioxothiolan-3-yl]carbamothioyl]cyclohexanecarboxamide
CID 42546178
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
1-(1,1-dioxothiolan-3-yl)-3-[2-[(1,1-dioxothiolan-3-yl)carbamothioylamino]phenyl]thiourea
CID 102566913
3-[(3S)-1,1-dioxothiolan-3-yl]-1,1-bis(2-hydroxyethyl)thiourea
CID 40549359
propan-2-yl N-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioate
CID 40500494
O-(4-methylpentyl) N-(1,1-dioxothiolan-3-yl)carbamothioate
CID 43827824
methyl N-(1,1-dioxothiolan-3-yl)carbamate
CID 2999519

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea (CID 7178311) is 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea is CNC(=S)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea?
The InChIKey is KRZLCYJWWYBRGK-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12N2O2S2/c1-7-6(11)8-5-2-3-12(9,10)4-5/h5H,2-4H2,1H3,(H2,7,8,11)/t5-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea?
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea has a molecular weight of 208.31 g/mol, XLogP of -0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiourea is sourced from PubChem (CID 7178311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).