1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea

C16H17N3O2S — CID 5417764

IUPAC1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
SMILESCOc1ccc(/C=N\NC(=S)Nc2ccc(C)cc2)cc1O
InChIInChI=1S/C16H17N3O2S/c1-11-3-6-13(7-4-11)18-16(22)19-17-10-12-5-8-15(21-2)14(20)9-12/h3-10,20H,1-2H3,(H2,18,19,22)/b17-10-
InChIKeyPVESIFGDSASIKB-YVLHZVERSA-N
MW315.40 g/mol
LogP3.03
Rot. Bonds4

About 1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea

1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea (PubChem CID 5417764) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
PubChem CID5417764
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
SMILESCOc1ccc(/C=N\NC(=S)Nc2ccc(C)cc2)cc1O
InChIInChI=1S/C16H17N3O2S/c1-11-3-6-13(7-4-11)18-16(22)19-17-10-12-5-8-15(21-2)14(20)9-12/h3-10,20H,1-2H3,(H2,18,19,22)/b17-10-
InChIKeyPVESIFGDSASIKB-YVLHZVERSA-N
XLogP3.03
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

1-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 832833
1-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 135441799
1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 4266602
1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6163817
N-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 910496
1-[(4-hydroxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 916423
1-benzyl-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]thiourea
CID 6310249
1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(2-nitrophenyl)thiourea
CID 4525471
1-[(4-bromophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 4592343
1-(2-methoxy-5-methylphenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 6712826
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenylthiourea
CID 136786868

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea (CID 5417764) is 1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea is COc1ccc(/C=N\NC(=S)Nc2ccc(C)cc2)cc1O.
What is the InChIKey of 1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea?
The InChIKey is PVESIFGDSASIKB-YVLHZVERSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-11-3-6-13(7-4-11)18-16(22)19-17-10-12-5-8-15(21-2)14(20)9-12/h3-10,20H,1-2H3,(H2,18,19,22)/b17-10-.
What are the key properties of 1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea?
1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea has a molecular weight of 315.40 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 5417764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).