1-(dimethylamino)-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea

C7H15N3O2S2 — CID 7178355

IUPAC1-(dimethylamino)-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea
SMILESCN(C)NC(=S)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C7H15N3O2S2/c1-10(2)9-7(13)8-6-3-4-14(11,12)5-6/h6H,3-5H2,1-2H3,(H2,8,9,13)/t6-/m0/s1
InChIKeySKOCIOIHCQRNGI-LURJTMIESA-N
MW237.35 g/mol
LogP-0.89
Rot. Bonds2

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

1-(dimethylamino)-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea (PubChem CID 7178355) has the molecular formula C7H15N3O2S2 and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-(dimethylamino)-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea.

Molecular Properties

Compound Name1-(dimethylamino)-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea
PubChem CID7178355
Molecular FormulaC7H15N3O2S2
Molecular Weight237.35 g/mol
Exact Mass237.06
IUPAC Name1-(dimethylamino)-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea
SMILESCN(C)NC(=S)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C7H15N3O2S2/c1-10(2)9-7(13)8-6-3-4-14(11,12)5-6/h6H,3-5H2,1-2H3,(H2,8,9,13)/t6-/m0/s1
InChIKeySKOCIOIHCQRNGI-LURJTMIESA-N
XLogP-0.89
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)hydrazinecarbothioamide
CID 3387885
(1,1-Dioxo-1lambda6-thiolan-3-yl)thiourea
CID 2831200
N-(1,1-dioxidotetrahydrothiophen-3-yl)hydrazinecarbothioamide
CID 2772058
3-({[(Dimethylamino)amino]thioxomethyl}amino)thiolane-1,1-dione
CID 3768842
3-{[(Dimethylamino)thioxomethyl]amino}thiolane-1,1-dione
CID 2831206
1-(1,1-Dioxidotetrahydrothiophen-3-yl)-3-methylthiourea
CID 2831168
1-(Dimethylamino)-1-(1,1-dioxothiolan-3-yl)-3-(3-methylsulfanylpropyl)thiourea
CID 16275932
3-(2-{[(1,1-Dioxothiolan-3-yl)amino]thioxomethyl}hydrazino)thiolane-1,1-dione
CID 3737667
1-amino-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 7058882
1-amino-3-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 7058883
[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 7138660
[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 7138661

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea?
The IUPAC name of 1-(dimethylamino)-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea (CID 7178355) is 1-(dimethylamino)-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea.
What is the SMILES notation for 1-(dimethylamino)-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea?
The canonical SMILES for 1-(dimethylamino)-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea is CN(C)NC(=S)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-(dimethylamino)-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea?
The InChIKey is SKOCIOIHCQRNGI-LURJTMIESA-N. The full InChI is InChI=1S/C7H15N3O2S2/c1-10(2)9-7(13)8-6-3-4-14(11,12)5-6/h6H,3-5H2,1-2H3,(H2,8,9,13)/t6-/m0/s1.
What are the key properties of 1-(dimethylamino)-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea?
1-(dimethylamino)-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea has a molecular weight of 237.35 g/mol, XLogP of -0.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea is sourced from PubChem (CID 7178355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).