(1E)-1-(dimethylaminomethylidene)-3-propan-2-ylthiourea

C7H15N3S — CID 58688513

IUPAC(1E)-1-(dimethylaminomethylidene)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)/N=C/N(C)C
InChIInChI=1S/C7H15N3S/c1-6(2)9-7(11)8-5-10(3)4/h5-6H,1-4H3,(H,9,11)/b8-5+
InChIKeyYMXWSVZBUYMIFY-VMPITWQZSA-N
MW173.28 g/mol
LogP0.86
Rot. Bonds2

About (1E)-1-(dimethylaminomethylidene)-3-propan-2-ylthiourea

(1E)-1-(dimethylaminomethylidene)-3-propan-2-ylthiourea (PubChem CID 58688513) has the molecular formula C7H15N3S and a molecular weight of 173.28 g/mol. Its IUPAC name is (1E)-1-(dimethylaminomethylidene)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name(1E)-1-(dimethylaminomethylidene)-3-propan-2-ylthiourea
PubChem CID58688513
Molecular FormulaC7H15N3S
Molecular Weight173.28 g/mol
Exact Mass173.10
IUPAC Name(1E)-1-(dimethylaminomethylidene)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)/N=C/N(C)C
InChIInChI=1S/C7H15N3S/c1-6(2)9-7(11)8-5-10(3)4/h5-6H,1-4H3,(H,9,11)/b8-5+
InChIKeyYMXWSVZBUYMIFY-VMPITWQZSA-N
XLogP0.86
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 50.86
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-propan-2-ylthiourea?
The IUPAC name of (1E)-1-(dimethylaminomethylidene)-3-propan-2-ylthiourea (CID 58688513) is (1E)-1-(dimethylaminomethylidene)-3-propan-2-ylthiourea.
What is the SMILES notation for (1E)-1-(dimethylaminomethylidene)-3-propan-2-ylthiourea?
The canonical SMILES for (1E)-1-(dimethylaminomethylidene)-3-propan-2-ylthiourea is CC(C)NC(=S)/N=C/N(C)C.
What is the InChIKey of (1E)-1-(dimethylaminomethylidene)-3-propan-2-ylthiourea?
The InChIKey is YMXWSVZBUYMIFY-VMPITWQZSA-N. The full InChI is InChI=1S/C7H15N3S/c1-6(2)9-7(11)8-5-10(3)4/h5-6H,1-4H3,(H,9,11)/b8-5+.
What are the key properties of (1E)-1-(dimethylaminomethylidene)-3-propan-2-ylthiourea?
(1E)-1-(dimethylaminomethylidene)-3-propan-2-ylthiourea has a molecular weight of 173.28 g/mol, XLogP of 0.86, 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-propan-2-ylthiourea is sourced from PubChem (CID 58688513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).