1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea

C18H21N3O2S — CID 135770347

IUPAC1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
SMILESCC(C)Oc1ccc(CNC(=S)N/N=C/c2ccccc2O)cc1
InChIInChI=1S/C18H21N3O2S/c1-13(2)23-16-9-7-14(8-10-16)11-19-18(24)21-20-12-15-5-3-4-6-17(15)22/h3-10,12-13,22H,11H2,1-2H3,(H2,19,21,24)/b20-12+
InChIKeyNCQZREUMPIVVLO-UDWIEESQSA-N
MW343.45 g/mol
LogP3.18
Rot. Bonds6

About 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea

1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea (PubChem CID 135770347) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
PubChem CID135770347
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
SMILESCC(C)Oc1ccc(CNC(=S)N/N=C/c2ccccc2O)cc1
InChIInChI=1S/C18H21N3O2S/c1-13(2)23-16-9-7-14(8-10-16)11-19-18(24)21-20-12-15-5-3-4-6-17(15)22/h3-10,12-13,22H,11H2,1-2H3,(H2,19,21,24)/b20-12+
InChIKeyNCQZREUMPIVVLO-UDWIEESQSA-N
XLogP3.18
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.18
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

4-[(4-Ethoxy-benzylidene)-amino]-5-phenyl-4H-[1,2,4]triazole-3-thiol
CID 6858723
(2E)-2-[2-(2-phenoxyethoxy)benzylidene]-N-(prop-2-en-1-yl)hydrazinecarbothioamide
CID 9555040
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
CID 9584576
1-(3,4-Dimethoxybenzylidene)-4-(4-methoxybenzyl)thiosemicarbazide
CID 6882075
1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6875388
4-benzyl-5-(4-butoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 1984058
3-(4-ethoxyphenyl)-4-(phenylmethyl)-1H-1,2,4-triazole-5-thione
CID 919877
5-(4-methoxyphenyl)-4-{[3-(2-methoxyphenyl)-2-propen-1-ylidene]amino}-4H-1,2,4-triazole-3-thiol
CID 1581301
(2E)-N-benzyl-2-[4-(cyanomethoxy)-3-methoxybenzylidene]hydrazinecarbothioamide
CID 6875383
1-[(4-Ethoxybenzylidene)amino]-4-phenyl-4-imidazoline-2-thione
CID 16241391
(2E)-2-(4-hydroxy-3-methoxybenzylidene)-N-(4-methoxybenzyl)hydrazinecarbothioamide
CID 135517041
1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 5418092

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea?
The IUPAC name of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea (CID 135770347) is 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea is CC(C)Oc1ccc(CNC(=S)N/N=C/c2ccccc2O)cc1.
What is the InChIKey of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea?
The InChIKey is NCQZREUMPIVVLO-UDWIEESQSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-13(2)23-16-9-7-14(8-10-16)11-19-18(24)21-20-12-15-5-3-4-6-17(15)22/h3-10,12-13,22H,11H2,1-2H3,(H2,19,21,24)/b20-12+.
What are the key properties of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea?
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea has a molecular weight of 343.45 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[(4-propan-2-yloxyphenyl)methyl]thiourea is sourced from PubChem (CID 135770347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).