1,1-dimethyl-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea

C8H16N2O2S2 — CID 7178379

IUPAC1,1-dimethyl-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
SMILESCN(C)C(=S)N[C@]1(C)CCS(=O)(=O)C1
InChIInChI=1S/C8H16N2O2S2/c1-8(9-7(13)10(2)3)4-5-14(11,12)6-8/h4-6H2,1-3H3,(H,9,13)/t8-/m1/s1
InChIKeyTUHIJMLTEUDXRB-MRVPVSSYSA-N
MW236.36 g/mol
LogP-0.00
Rot. Bonds1

About 1,1-dimethyl-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea

1,1-dimethyl-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea (PubChem CID 7178379) has the molecular formula C8H16N2O2S2 and a molecular weight of 236.36 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
PubChem CID7178379
Molecular FormulaC8H16N2O2S2
Molecular Weight236.36 g/mol
Exact Mass236.07
IUPAC Name1,1-dimethyl-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
SMILESCN(C)C(=S)N[C@]1(C)CCS(=O)(=O)C1
InChIInChI=1S/C8H16N2O2S2/c1-8(9-7(13)10(2)3)4-5-14(11,12)6-8/h4-6H2,1-3H3,(H,9,13)/t8-/m1/s1
InChIKeyTUHIJMLTEUDXRB-MRVPVSSYSA-N
XLogP-0.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioic acid
CID 7058895
[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioylsulfanyl N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamodithioate
CID 51496111
1-ethyl-3-(3-methyl-1,1-dioxothiolan-3-yl)-1-phenylthiourea
CID 3717067
2-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16768977
1-amino-N-(3-methyl-1,1-dioxothiolan-3-yl)cyclopropane-1-carboxamide
CID 65464423
1-(4-hydroxyphenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7106340
1-butyl-1-(1,1-dioxothiolan-3-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
CID 4203006
O-(2,2-dibromoethyl) N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]carbamothioate
CID 94854100
1-N,2-N-bis[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzene-1,2-dicarboxamide
CID 2362502
1-(1-methoxypropan-2-yl)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
CID 115571054
3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 43697281
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-sulfanylpropanamide
CID 107027169

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea?
The IUPAC name of 1,1-dimethyl-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea (CID 7178379) is 1,1-dimethyl-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea.
What is the SMILES notation for 1,1-dimethyl-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea?
The canonical SMILES for 1,1-dimethyl-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea is CN(C)C(=S)N[C@]1(C)CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dimethyl-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea?
The InChIKey is TUHIJMLTEUDXRB-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H16N2O2S2/c1-8(9-7(13)10(2)3)4-5-14(11,12)6-8/h4-6H2,1-3H3,(H,9,13)/t8-/m1/s1.
What are the key properties of 1,1-dimethyl-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea?
1,1-dimethyl-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea has a molecular weight of 236.36 g/mol, XLogP of -0.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea is sourced from PubChem (CID 7178379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).