1,3-dimethylthiourea;1,3-dimethylurea;1,1,3-trimethylthiourea;1,1,3-trimethylurea

C14H36N8O2S2 — CID 159461196

IUPAC1,3-dimethylthiourea;1,3-dimethylurea;1,1,3-trimethylthiourea;1,1,3-trimethylurea
SMILESCNC(=O)N(C)C.CNC(=O)NC.CNC(=S)N(C)C.CNC(=S)NC
InChIInChI=1S/C4H10N2O.C4H10N2S.C3H8N2O.C3H8N2S/c2*1-5-4(7)6(2)3;2*1-4-3(6)5-2/h2*1-3H3,(H,5,7);2*1-2H3,(H2,4,5,6)
InChIKeyLUPNZVRTLKEYAS-UHFFFAOYSA-N
MW412.63 g/mol
LogP-0.81
Rot. Bonds

About 1,3-dimethylthiourea;1,3-dimethylurea;1,1,3-trimethylthiourea;1,1,3-trimethylurea

1,3-dimethylthiourea;1,3-dimethylurea;1,1,3-trimethylthiourea;1,1,3-trimethylurea (PubChem CID 159461196) has the molecular formula C14H36N8O2S2 and a molecular weight of 412.63 g/mol. Its IUPAC name is 1,3-dimethylthiourea;1,3-dimethylurea;1,1,3-trimethylthiourea;1,1,3-trimethylurea.

Molecular Properties

Compound Name1,3-dimethylthiourea;1,3-dimethylurea;1,1,3-trimethylthiourea;1,1,3-trimethylurea
PubChem CID159461196
Molecular FormulaC14H36N8O2S2
Molecular Weight412.63 g/mol
Exact Mass412.24
IUPAC Name1,3-dimethylthiourea;1,3-dimethylurea;1,1,3-trimethylthiourea;1,1,3-trimethylurea
SMILESCNC(=O)N(C)C.CNC(=O)NC.CNC(=S)N(C)C.CNC(=S)NC
InChIInChI=1S/C4H10N2O.C4H10N2S.C3H8N2O.C3H8N2S/c2*1-5-4(7)6(2)3;2*1-4-3(6)5-2/h2*1-3H3,(H,5,7);2*1-2H3,(H2,4,5,6)
InChIKeyLUPNZVRTLKEYAS-UHFFFAOYSA-N
XLogP-0.81
TPSA112.80 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.63
LogP ≤ 5-0.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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;1,3-dimethylurea;1,1,3-trimethylthiourea;1,1,3-trimethylurea?
The IUPAC name of 1,3-dimethylthiourea;1,3-dimethylurea;1,1,3-trimethylthiourea;1,1,3-trimethylurea (CID 159461196) is 1,3-dimethylthiourea;1,3-dimethylurea;1,1,3-trimethylthiourea;1,1,3-trimethylurea.
What is the SMILES notation for 1,3-dimethylthiourea;1,3-dimethylurea;1,1,3-trimethylthiourea;1,1,3-trimethylurea?
The canonical SMILES for 1,3-dimethylthiourea;1,3-dimethylurea;1,1,3-trimethylthiourea;1,1,3-trimethylurea is CNC(=O)N(C)C.CNC(=O)NC.CNC(=S)N(C)C.CNC(=S)NC.
What is the InChIKey of 1,3-dimethylthiourea;1,3-dimethylurea;1,1,3-trimethylthiourea;1,1,3-trimethylurea?
The InChIKey is LUPNZVRTLKEYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O.C4H10N2S.C3H8N2O.C3H8N2S/c2*1-5-4(7)6(2)3;2*1-4-3(6)5-2/h2*1-3H3,(H,5,7);2*1-2H3,(H2,4,5,6).
What are the key properties of 1,3-dimethylthiourea;1,3-dimethylurea;1,1,3-trimethylthiourea;1,1,3-trimethylurea?
1,3-dimethylthiourea;1,3-dimethylurea;1,1,3-trimethylthiourea;1,1,3-trimethylurea has a molecular weight of 412.63 g/mol, XLogP of -0.81, 0 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylthiourea;1,3-dimethylurea;1,1,3-trimethylthiourea;1,1,3-trimethylurea is sourced from PubChem (CID 159461196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).