1,3-dimethylthiourea

C6H16N4S2 — CID 159246165

IUPAC1,3-dimethylthiourea
SMILESCNC(=S)NC.CNC(=S)NC
InChIInChI=1S/2C3H8N2S/c2*1-4-3(6)5-2/h2*1-2H3,(H2,4,5,6)
InChIKeyKUSCMQYBJPQPLR-UHFFFAOYSA-N
MW208.36 g/mol
LogP-0.58
Rot. Bonds

About 1,3-dimethylthiourea

1,3-dimethylthiourea (PubChem CID 159246165) has the molecular formula C6H16N4S2 and a molecular weight of 208.36 g/mol. Its IUPAC name is 1,3-dimethylthiourea.

Molecular Properties

Compound Name1,3-dimethylthiourea
PubChem CID159246165
Molecular FormulaC6H16N4S2
Molecular Weight208.36 g/mol
Exact Mass208.08
IUPAC Name1,3-dimethylthiourea
SMILESCNC(=S)NC.CNC(=S)NC
InChIInChI=1S/2C3H8N2S/c2*1-4-3(6)5-2/h2*1-2H3,(H2,4,5,6)
InChIKeyKUSCMQYBJPQPLR-UHFFFAOYSA-N
XLogP-0.58
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.36
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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 1,3-dimethylthiourea?
The IUPAC name of 1,3-dimethylthiourea (CID 159246165) is 1,3-dimethylthiourea.
What is the SMILES notation for 1,3-dimethylthiourea?
The canonical SMILES for 1,3-dimethylthiourea is CNC(=S)NC.CNC(=S)NC.
What is the InChIKey of 1,3-dimethylthiourea?
The InChIKey is KUSCMQYBJPQPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H8N2S/c2*1-4-3(6)5-2/h2*1-2H3,(H2,4,5,6).
What are the key properties of 1,3-dimethylthiourea?
1,3-dimethylthiourea has a molecular weight of 208.36 g/mol, XLogP of -0.58, 0 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylthiourea is sourced from PubChem (CID 159246165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).