(1E)-1-(dimethylaminomethylidene)-3-ethylthiourea

C6H13N3S — CID 15468563

IUPAC(1E)-1-(dimethylaminomethylidene)-3-ethylthiourea
SMILESCCNC(=S)/N=C/N(C)C
InChIInChI=1S/C6H13N3S/c1-4-7-6(10)8-5-9(2)3/h5H,4H2,1-3H3,(H,7,10)/b8-5+
InChIKeyOZMFVZQHNXEAKT-VMPITWQZSA-N
MW159.26 g/mol
LogP0.47
Rot. Bonds2

About (1E)-1-(dimethylaminomethylidene)-3-ethylthiourea

(1E)-1-(dimethylaminomethylidene)-3-ethylthiourea (PubChem CID 15468563) has the molecular formula C6H13N3S and a molecular weight of 159.26 g/mol. Its IUPAC name is (1E)-1-(dimethylaminomethylidene)-3-ethylthiourea.

Molecular Properties

Compound Name(1E)-1-(dimethylaminomethylidene)-3-ethylthiourea
PubChem CID15468563
Molecular FormulaC6H13N3S
Molecular Weight159.26 g/mol
Exact Mass159.08
IUPAC Name(1E)-1-(dimethylaminomethylidene)-3-ethylthiourea
SMILESCCNC(=S)/N=C/N(C)C
InChIInChI=1S/C6H13N3S/c1-4-7-6(10)8-5-9(2)3/h5H,4H2,1-3H3,(H,7,10)/b8-5+
InChIKeyOZMFVZQHNXEAKT-VMPITWQZSA-N
XLogP0.47
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.26
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-(dimethylaminomethylidene)-3-ethylthiourea?
The IUPAC name of (1E)-1-(dimethylaminomethylidene)-3-ethylthiourea (CID 15468563) is (1E)-1-(dimethylaminomethylidene)-3-ethylthiourea.
What is the SMILES notation for (1E)-1-(dimethylaminomethylidene)-3-ethylthiourea?
The canonical SMILES for (1E)-1-(dimethylaminomethylidene)-3-ethylthiourea is CCNC(=S)/N=C/N(C)C.
What is the InChIKey of (1E)-1-(dimethylaminomethylidene)-3-ethylthiourea?
The InChIKey is OZMFVZQHNXEAKT-VMPITWQZSA-N. The full InChI is InChI=1S/C6H13N3S/c1-4-7-6(10)8-5-9(2)3/h5H,4H2,1-3H3,(H,7,10)/b8-5+.
What are the key properties of (1E)-1-(dimethylaminomethylidene)-3-ethylthiourea?
(1E)-1-(dimethylaminomethylidene)-3-ethylthiourea has a molecular weight of 159.26 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(dimethylaminomethylidene)-3-ethylthiourea is sourced from PubChem (CID 15468563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).