1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiourea

C13H20N4OS — CID 135519865

IUPAC1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiourea
SMILESCCN(CC)c1ccc(/C=N/NC(=S)NC)c(O)c1
InChIInChI=1S/C13H20N4OS/c1-4-17(5-2)11-7-6-10(12(18)8-11)9-15-16-13(19)14-3/h6-9,18H,4-5H2,1-3H3,(H2,14,16,19)/b15-9+
InChIKeyJKINYHZVWPTNHP-OQLLNIDSSA-N
MW280.40 g/mol
LogP1.67
Rot. Bonds5

About 1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiourea

1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiourea (PubChem CID 135519865) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is 1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiourea
PubChem CID135519865
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC Name1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiourea
SMILESCCN(CC)c1ccc(/C=N/NC(=S)NC)c(O)c1
InChIInChI=1S/C13H20N4OS/c1-4-17(5-2)11-7-6-10(12(18)8-11)9-15-16-13(19)14-3/h6-9,18H,4-5H2,1-3H3,(H2,14,16,19)/b15-9+
InChIKeyJKINYHZVWPTNHP-OQLLNIDSSA-N
XLogP1.67
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Hydrazinecarbothioamide, 2-((2-hydroxyphenyl)methylene)-N-phenyl-
CID 135434847
2-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]guanidine
CID 135433199
[[(E)-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl]amino]thiourea
CID 135435710
2-{(E)-[(5-amino-1H-tetrazol-1-yl)imino]methyl}-5-(diethylamino)phenol
CID 135449202
N'-[(E)-[4-(Diethylamino)-2-hydroxyphenyl]methylidene]ethoxycarbohydrazide
CID 135401245
5-(diethylamino)-2-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]phenol
CID 135521597
2-[(2E)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135521623
1-benzyl-3-[[(E)-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl]amino]thiourea
CID 135521626
1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea
CID 135560362
5-(diethylamino)-2-[(E)-(2,6-dimethylpiperidin-1-yl)iminomethyl]phenol
CID 135614214
4-(Diethylamino)-2-hydroxybenzaldehyde phenylhydrazone
CID 135458723
Methyl 2-[4-(diethylamino)-2-hydroxybenzylidene]hydrazinecarboxylate
CID 135490324

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiourea (CID 135519865) is 1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiourea is CCN(CC)c1ccc(/C=N/NC(=S)NC)c(O)c1.
What is the InChIKey of 1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiourea?
The InChIKey is JKINYHZVWPTNHP-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-4-17(5-2)11-7-6-10(12(18)8-11)9-15-16-13(19)14-3/h6-9,18H,4-5H2,1-3H3,(H2,14,16,19)/b15-9+.
What are the key properties of 1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiourea?
1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiourea has a molecular weight of 280.40 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-methylthiourea is sourced from PubChem (CID 135519865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).