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

C19H24N4OS — CID 135521626

IUPAC1-benzyl-3-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea
SMILESCCN(CC)c1ccc(/C=N/NC(=S)NCc2ccccc2)c(O)c1
InChIInChI=1S/C19H24N4OS/c1-3-23(4-2)17-11-10-16(18(24)12-17)14-21-22-19(25)20-13-15-8-6-5-7-9-15/h5-12,14,24H,3-4,13H2,1-2H3,(H2,20,22,25)/b21-14+
InChIKeyXYPSMTZLBJAMNC-KGENOOAVSA-N
MW356.50 g/mol
LogP3.24
Rot. Bonds7

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

1-benzyl-3-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea (PubChem CID 135521626) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea
PubChem CID135521626
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name1-benzyl-3-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea
SMILESCCN(CC)c1ccc(/C=N/NC(=S)NCc2ccccc2)c(O)c1
InChIInChI=1S/C19H24N4OS/c1-3-23(4-2)17-11-10-16(18(24)12-17)14-21-22-19(25)20-13-15-8-6-5-7-9-15/h5-12,14,24H,3-4,13H2,1-2H3,(H2,20,22,25)/b21-14+
InChIKeyXYPSMTZLBJAMNC-KGENOOAVSA-N
XLogP3.24
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.24
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
Hydrazinecarbothioamide, 2-((4-(diethylamino)phenyl)methylene)-N-((4-methoxyphenyl)methyl)-
CID 6889204
5-(Diethylamino)-2-({[4-(diethylamino)phenyl]imino}methyl)phenol
CID 692801
1-(4-Fluorophenyl)-3-[(2-hydroxyphenyl)methylideneamino]thiourea
CID 838380
[[(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
5-(Diethylamino)-2-[(phenylimino)methyl]phenol
CID 641174
5-(Diethylamino)-2-({[4-(dimethylamino)phenyl]imino}methyl)phenol
CID 794739
N-benzyl-4-{2-[4-(diethylamino)-2-hydroxybenzylidene]hydrazino}-4-oxobutanamide
CID 135401468
1-[[(E)-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl]amino]-3-methylthiourea
CID 135519865
5-(diethylamino)-2-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]phenol
CID 135521597

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea (CID 135521626) is 1-benzyl-3-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea is CCN(CC)c1ccc(/C=N/NC(=S)NCc2ccccc2)c(O)c1.
What is the InChIKey of 1-benzyl-3-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea?
The InChIKey is XYPSMTZLBJAMNC-KGENOOAVSA-N. The full InChI is InChI=1S/C19H24N4OS/c1-3-23(4-2)17-11-10-16(18(24)12-17)14-21-22-19(25)20-13-15-8-6-5-7-9-15/h5-12,14,24H,3-4,13H2,1-2H3,(H2,20,22,25)/b21-14+.
What are the key properties of 1-benzyl-3-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea?
1-benzyl-3-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea has a molecular weight of 356.50 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]thiourea is sourced from PubChem (CID 135521626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).