1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea

C8H17N3O2S2 — CID 3387885

IUPAC1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
SMILESCN(C)NC(=S)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C8H17N3O2S2/c1-8(4-5-15(12,13)6-8)9-7(14)10-11(2)3/h4-6H2,1-3H3,(H2,9,10,14)
InChIKeyGMULNAYGEDNCML-UHFFFAOYSA-N
MW251.38 g/mol
LogP-0.50
Rot. Bonds2

About 1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea

1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea (PubChem CID 3387885) has the molecular formula C8H17N3O2S2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea.

Molecular Properties

Compound Name1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
PubChem CID3387885
Molecular FormulaC8H17N3O2S2
Molecular Weight251.38 g/mol
Exact Mass251.08
IUPAC Name1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
SMILESCN(C)NC(=S)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C8H17N3O2S2/c1-8(4-5-15(12,13)6-8)9-7(14)10-11(2)3/h4-6H2,1-3H3,(H2,9,10,14)
InChIKeyGMULNAYGEDNCML-UHFFFAOYSA-N
XLogP-0.50
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 5-0.50
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

3-({[(Dimethylamino)amino]thioxomethyl}amino)thiolane-1,1-dione
CID 3768842
3-{[(Dimethylamino)thioxomethyl]amino}-3-methylthiolane-1,1-dione
CID 2905959
2,2-dimethyl-N-(3-methyl-1,1-dioxidotetrahydrothiophen-3-yl)hydrazinecarboxamide
CID 3780491
1-(dimethylamino)-3-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 7178352
1-(dimethylamino)-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 7178355
1,1-dimethyl-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7178376
1,1-dimethyl-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7178379
1-(dimethylamino)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7178401
1-(dimethylamino)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7178412
1-(dimethylamino)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 7729959
1-(dimethylamino)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 7729968
1-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(3-methylsulfanylpropyl)thiourea
CID 7945367

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The IUPAC name of 1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea (CID 3387885) is 1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea.
What is the SMILES notation for 1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The canonical SMILES for 1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea is CN(C)NC(=S)NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of 1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The InChIKey is GMULNAYGEDNCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2S2/c1-8(4-5-15(12,13)6-8)9-7(14)10-11(2)3/h4-6H2,1-3H3,(H2,9,10,14).
What are the key properties of 1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea has a molecular weight of 251.38 g/mol, XLogP of -0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea is sourced from PubChem (CID 3387885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).