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

C18H22N4OS — CID 135560362

IUPAC1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea
SMILESCCN(CC)c1ccc(/C=N/NC(=S)Nc2ccccc2)c(O)c1
InChIInChI=1S/C18H22N4OS/c1-3-22(4-2)16-11-10-14(17(23)12-16)13-19-21-18(24)20-15-8-6-5-7-9-15/h5-13,23H,3-4H2,1-2H3,(H2,20,21,24)/b19-13+
InChIKeyXTZHDOLAQWJCCR-CPNJWEJPSA-N
MW342.47 g/mol
LogP3.56
Rot. Bonds6

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

1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea (PubChem CID 135560362) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea
PubChem CID135560362
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea
SMILESCCN(CC)c1ccc(/C=N/NC(=S)Nc2ccccc2)c(O)c1
InChIInChI=1S/C18H22N4OS/c1-3-22(4-2)16-11-10-14(17(23)12-16)13-19-21-18(24)20-15-8-6-5-7-9-15/h5-13,23H,3-4H2,1-2H3,(H2,20,21,24)/b19-13+
InChIKeyXTZHDOLAQWJCCR-CPNJWEJPSA-N
XLogP3.56
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.56
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
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
4-Hydroxybenzaldehyde N-phenylthiosemicarbazone
CID 135560361
3-(2-hydroxyphenyl)-N-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 10981956
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
2-[(2E)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135521623

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea (CID 135560362) is 1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea is CCN(CC)c1ccc(/C=N/NC(=S)Nc2ccccc2)c(O)c1.
What is the InChIKey of 1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea?
The InChIKey is XTZHDOLAQWJCCR-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-3-22(4-2)16-11-10-14(17(23)12-16)13-19-21-18(24)20-15-8-6-5-7-9-15/h5-13,23H,3-4H2,1-2H3,(H2,20,21,24)/b19-13+.
What are the key properties of 1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea?
1-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3-phenylthiourea has a molecular weight of 342.47 g/mol, XLogP of 3.56, 6 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-phenylthiourea is sourced from PubChem (CID 135560362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).