1-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea

C21H24ClN3O3S — CID 5224152

IUPAC1-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1cc(C=NNC(=S)NCC2CCCO2)ccc1OCc1ccccc1Cl
InChIInChI=1S/C21H24ClN3O3S/c1-26-20-11-15(12-24-25-21(29)23-13-17-6-4-10-27-17)8-9-19(20)28-14-16-5-2-3-7-18(16)22/h2-3,5,7-9,11-12,17H,4,6,10,13-14H2,1H3,(H2,23,25,29)
InChIKeyAKAPITIDQUEHBI-UHFFFAOYSA-N
MW433.96 g/mol
LogP3.90
Rot. Bonds8

About 1-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea

1-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 5224152) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is 1-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID5224152
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC Name1-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1cc(C=NNC(=S)NCC2CCCO2)ccc1OCc1ccccc1Cl
InChIInChI=1S/C21H24ClN3O3S/c1-26-20-11-15(12-24-25-21(29)23-13-17-6-4-10-27-17)8-9-19(20)28-14-16-5-2-3-7-18(16)22/h2-3,5,7-9,11-12,17H,4,6,10,13-14H2,1H3,(H2,23,25,29)
InChIKeyAKAPITIDQUEHBI-UHFFFAOYSA-N
XLogP3.90
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 53.90
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

1-[(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 3884950
1-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135733273
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5457272
[2-methoxy-4-[(oxolan-2-ylmethylcarbamothioylhydrazinylidene)methyl]phenyl] 3,5-dimethoxybenzoate
CID 3888767
[2-methoxy-4-[(Z)-[[(2S)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 8900780
1-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9411058
1-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409940
1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 135606352
1-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135702262
1-[(Z)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9410232
1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9409736
1-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 7453829

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea (CID 5224152) is 1-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea is COc1cc(C=NNC(=S)NCC2CCCO2)ccc1OCc1ccccc1Cl.
What is the InChIKey of 1-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is AKAPITIDQUEHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3S/c1-26-20-11-15(12-24-25-21(29)23-13-17-6-4-10-27-17)8-9-19(20)28-14-16-5-2-3-7-18(16)22/h2-3,5,7-9,11-12,17H,4,6,10,13-14H2,1H3,(H2,23,25,29).
What are the key properties of 1-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
1-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 433.96 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 5224152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).