1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-pyridin-3-ylthiourea

C21H19ClN4O2S — CID 5141407

IUPAC1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-pyridin-3-ylthiourea
SMILESCOc1cc(C=NNC(=S)Nc2cccnc2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4O2S/c1-27-20-11-16(12-24-26-21(29)25-18-3-2-10-23-13-18)6-9-19(20)28-14-15-4-7-17(22)8-5-15/h2-13H,14H2,1H3,(H2,25,26,29)
InChIKeyZIKBMAXPNOVSLH-UHFFFAOYSA-N
MW426.93 g/mol
LogP4.64
Rot. Bonds7

About 1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-pyridin-3-ylthiourea

1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-pyridin-3-ylthiourea (PubChem CID 5141407) has the molecular formula C21H19ClN4O2S and a molecular weight of 426.93 g/mol. Its IUPAC name is 1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-pyridin-3-ylthiourea
PubChem CID5141407
Molecular FormulaC21H19ClN4O2S
Molecular Weight426.93 g/mol
Exact Mass426.09
IUPAC Name1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-pyridin-3-ylthiourea
SMILESCOc1cc(C=NNC(=S)Nc2cccnc2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN4O2S/c1-27-20-11-16(12-24-26-21(29)25-18-3-2-10-23-13-18)6-9-19(20)28-14-15-4-7-17(22)8-5-15/h2-13H,14H2,1H3,(H2,25,26,29)
InChIKeyZIKBMAXPNOVSLH-UHFFFAOYSA-N
XLogP4.64
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]pyrazine-2-carboxamide
CID 3703311
1-(4-methoxyphenyl)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 3403328
1-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylthiourea
CID 22693913
1-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-phenylthiourea
CID 6258926
[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]thiourea
CID 900230
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4-dimethylaniline
CID 110841045
4-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6087922
(NE)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 5350145
1-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylthiourea
CID 4278393
1-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-(3-methylphenyl)thiourea
CID 3870685
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4,5-trimethoxybenzamide
CID 6031125
1-(3,4-dimethoxyphenyl)-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 3960208

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-pyridin-3-ylthiourea (CID 5141407) is 1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-pyridin-3-ylthiourea is COc1cc(C=NNC(=S)Nc2cccnc2)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-pyridin-3-ylthiourea?
The InChIKey is ZIKBMAXPNOVSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2S/c1-27-20-11-16(12-24-26-21(29)25-18-3-2-10-23-13-18)6-9-19(20)28-14-15-4-7-17(22)8-5-15/h2-13H,14H2,1H3,(H2,25,26,29).
What are the key properties of 1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-pyridin-3-ylthiourea?
1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-pyridin-3-ylthiourea has a molecular weight of 426.93 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 5141407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).