1,1-dimethyl-3,3-bis(methylsulfonyl)thiourea

C5H12N2O4S3 — CID 101153079

IUPAC1,1-dimethyl-3,3-bis(methylsulfonyl)thiourea
SMILESCN(C)C(=S)N(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C5H12N2O4S3/c1-6(2)5(12)7(13(3,8)9)14(4,10)11/h1-4H3
InChIKeyQVWBVRVCNQIHIT-UHFFFAOYSA-N
MW260.36 g/mol
LogP-0.95
Rot. Bonds2

About 1,1-dimethyl-3,3-bis(methylsulfonyl)thiourea

1,1-dimethyl-3,3-bis(methylsulfonyl)thiourea (PubChem CID 101153079) has the molecular formula C5H12N2O4S3 and a molecular weight of 260.36 g/mol. Its IUPAC name is 1,1-dimethyl-3,3-bis(methylsulfonyl)thiourea.

Molecular Properties

Compound Name1,1-dimethyl-3,3-bis(methylsulfonyl)thiourea
PubChem CID101153079
Molecular FormulaC5H12N2O4S3
Molecular Weight260.36 g/mol
Exact Mass260.00
IUPAC Name1,1-dimethyl-3,3-bis(methylsulfonyl)thiourea
SMILESCN(C)C(=S)N(S(C)(=O)=O)S(C)(=O)=O
InChIInChI=1S/C5H12N2O4S3/c1-6(2)5(12)7(13(3,8)9)14(4,10)11/h1-4H3
InChIKeyQVWBVRVCNQIHIT-UHFFFAOYSA-N
XLogP-0.95
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3,3-bis(methylsulfonyl)thiourea?
The IUPAC name of 1,1-dimethyl-3,3-bis(methylsulfonyl)thiourea (CID 101153079) is 1,1-dimethyl-3,3-bis(methylsulfonyl)thiourea.
What is the SMILES notation for 1,1-dimethyl-3,3-bis(methylsulfonyl)thiourea?
The canonical SMILES for 1,1-dimethyl-3,3-bis(methylsulfonyl)thiourea is CN(C)C(=S)N(S(C)(=O)=O)S(C)(=O)=O.
What is the InChIKey of 1,1-dimethyl-3,3-bis(methylsulfonyl)thiourea?
The InChIKey is QVWBVRVCNQIHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O4S3/c1-6(2)5(12)7(13(3,8)9)14(4,10)11/h1-4H3.
What are the key properties of 1,1-dimethyl-3,3-bis(methylsulfonyl)thiourea?
1,1-dimethyl-3,3-bis(methylsulfonyl)thiourea has a molecular weight of 260.36 g/mol, XLogP of -0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3,3-bis(methylsulfonyl)thiourea is sourced from PubChem (CID 101153079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).