[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea

C16H16ClN3O2S — CID 900230

IUPAC[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea
SMILESCOc1ccc(C=NNC(N)=S)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O2S/c1-21-14-7-4-12(9-19-20-16(18)23)8-15(14)22-10-11-2-5-13(17)6-3-11/h2-9H,10H2,1H3,(H3,18,20,23)
InChIKeyQKLZUPKPHGXROQ-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.09
Rot. Bonds6

About [[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea

[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea (PubChem CID 900230) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is [[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea
PubChem CID900230
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC Name[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea
SMILESCOc1ccc(C=NNC(N)=S)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C16H16ClN3O2S/c1-21-14-7-4-12(9-19-20-16(18)23)8-15(14)22-10-11-2-5-13(17)6-3-11/h2-9H,10H2,1H3,(H3,18,20,23)
InChIKeyQKLZUPKPHGXROQ-UHFFFAOYSA-N
XLogP3.09
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.09
H-Bond Donors ≤ 52
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

[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea
CID 168535028
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
N-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 1001655
[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 3303163
2-amino-N-[(E)-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]benzamide
CID 110341609
4-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6087922
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 3856625
[(4-methoxy-3-prop-2-ynoxyphenyl)methylideneamino]thiourea
CID 168536139
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4,5-trimethoxybenzamide
CID 6031125
[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]thiourea
CID 5026063
[[3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]urea
CID 168532579
[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 7698046

Frequently Asked Questions

What is the IUPAC name of [[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea?
The IUPAC name of [[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea (CID 900230) is [[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea.
What is the SMILES notation for [[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea?
The canonical SMILES for [[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea is COc1ccc(C=NNC(N)=S)cc1OCc1ccc(Cl)cc1.
What is the InChIKey of [[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea?
The InChIKey is QKLZUPKPHGXROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c1-21-14-7-4-12(9-19-20-16(18)23)8-15(14)22-10-11-2-5-13(17)6-3-11/h2-9H,10H2,1H3,(H3,18,20,23).
What are the key properties of [[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea?
[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea has a molecular weight of 349.84 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea is sourced from PubChem (CID 900230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).