1-[amino(diethylamino)methylidene]-3-(2,6-dimethylphenyl)thiourea;hydrochloride

C14H23ClN4S — CID 159330956

IUPAC1-[amino(diethylamino)methylidene]-3-(2,6-dimethylphenyl)thiourea;hydrochloride
SMILESCCN(CC)C(N)=NC(=S)Nc1c(C)cccc1C.Cl
InChIInChI=1S/C14H22N4S.ClH/c1-5-18(6-2)13(15)17-14(19)16-12-10(3)8-7-9-11(12)4;/h7-9H,5-6H2,1-4H3,(H3,15,16,17,19);1H
InChIKeyLEYVBXCWVHTZKL-UHFFFAOYSA-N
MW314.89 g/mol
LogP3.08
Rot. Bonds3

About 1-[amino(diethylamino)methylidene]-3-(2,6-dimethylphenyl)thiourea;hydrochloride

1-[amino(diethylamino)methylidene]-3-(2,6-dimethylphenyl)thiourea;hydrochloride (PubChem CID 159330956) has the molecular formula C14H23ClN4S and a molecular weight of 314.89 g/mol. Its IUPAC name is 1-[amino(diethylamino)methylidene]-3-(2,6-dimethylphenyl)thiourea;hydrochloride.

Molecular Properties

Compound Name1-[amino(diethylamino)methylidene]-3-(2,6-dimethylphenyl)thiourea;hydrochloride
PubChem CID159330956
Molecular FormulaC14H23ClN4S
Molecular Weight314.89 g/mol
Exact Mass314.13
IUPAC Name1-[amino(diethylamino)methylidene]-3-(2,6-dimethylphenyl)thiourea;hydrochloride
SMILESCCN(CC)C(N)=NC(=S)Nc1c(C)cccc1C.Cl
InChIInChI=1S/C14H22N4S.ClH/c1-5-18(6-2)13(15)17-14(19)16-12-10(3)8-7-9-11(12)4;/h7-9H,5-6H2,1-4H3,(H3,15,16,17,19);1H
InChIKeyLEYVBXCWVHTZKL-UHFFFAOYSA-N
XLogP3.08
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.89
LogP ≤ 53.08
H-Bond Donors ≤ 52
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 1-[amino(diethylamino)methylidene]-3-(2,6-dimethylphenyl)thiourea;hydrochloride?
The IUPAC name of 1-[amino(diethylamino)methylidene]-3-(2,6-dimethylphenyl)thiourea;hydrochloride (CID 159330956) is 1-[amino(diethylamino)methylidene]-3-(2,6-dimethylphenyl)thiourea;hydrochloride.
What is the SMILES notation for 1-[amino(diethylamino)methylidene]-3-(2,6-dimethylphenyl)thiourea;hydrochloride?
The canonical SMILES for 1-[amino(diethylamino)methylidene]-3-(2,6-dimethylphenyl)thiourea;hydrochloride is CCN(CC)C(N)=NC(=S)Nc1c(C)cccc1C.Cl.
What is the InChIKey of 1-[amino(diethylamino)methylidene]-3-(2,6-dimethylphenyl)thiourea;hydrochloride?
The InChIKey is LEYVBXCWVHTZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S.ClH/c1-5-18(6-2)13(15)17-14(19)16-12-10(3)8-7-9-11(12)4;/h7-9H,5-6H2,1-4H3,(H3,15,16,17,19);1H.
What are the key properties of 1-[amino(diethylamino)methylidene]-3-(2,6-dimethylphenyl)thiourea;hydrochloride?
1-[amino(diethylamino)methylidene]-3-(2,6-dimethylphenyl)thiourea;hydrochloride has a molecular weight of 314.89 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino(diethylamino)methylidene]-3-(2,6-dimethylphenyl)thiourea;hydrochloride is sourced from PubChem (CID 159330956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).