1-[(Z)-[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylideneamino]-3-ethylthiourea

C22H28ClN3O2S — CID 40631999

IUPAC1-[(Z)-[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1cc(Cl)ccc1OCCOc1ccc([C@H](C)CC)cc1
InChIInChI=1S/C22H28ClN3O2S/c1-4-16(3)17-6-9-20(10-7-17)27-12-13-28-21-11-8-19(23)14-18(21)15-25-26-22(29)24-5-2/h6-11,14-16H,4-5,12-13H2,1-3H3,(H2,24,26,29)/b25-15-/t16-/m1/s1
InChIKeyUYPHKGGUTMMQFG-MKCIMWKDSA-N
MW434.01 g/mol
LogP5.13
Rot. Bonds10

About 1-[(Z)-[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylideneamino]-3-ethylthiourea

1-[(Z)-[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylideneamino]-3-ethylthiourea (PubChem CID 40631999) has the molecular formula C22H28ClN3O2S and a molecular weight of 434.01 g/mol. Its IUPAC name is 1-[(Z)-[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(Z)-[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylideneamino]-3-ethylthiourea
PubChem CID40631999
Molecular FormulaC22H28ClN3O2S
Molecular Weight434.01 g/mol
Exact Mass433.16
IUPAC Name1-[(Z)-[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1cc(Cl)ccc1OCCOc1ccc([C@H](C)CC)cc1
InChIInChI=1S/C22H28ClN3O2S/c1-4-16(3)17-6-9-20(10-7-17)27-12-13-28-21-11-8-19(23)14-18(21)15-25-26-22(29)24-5-2/h6-11,14-16H,4-5,12-13H2,1-3H3,(H2,24,26,29)/b25-15-/t16-/m1/s1
InChIKeyUYPHKGGUTMMQFG-MKCIMWKDSA-N
XLogP5.13
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.01
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

Analyze 1-[(Z)-[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylideneamino]-3-ethylthiourea with MolForge

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Related Compounds

1-[[5-chloro-2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 2203820
ethyl N-[[5-chloro-2-[3-(4-chlorophenoxy)propoxy]phenyl]methylideneamino]carbamate
CID 5142623
1-[(E)-(2-chloro-4-nonoxyphenyl)methylideneamino]-3-ethylthiourea
CID 110508682
1-ethyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
CID 3959164
[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea
CID 5412812
[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea
CID 3572601
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728683
N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
CID 135579297
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 7368753
[[5-chloro-2-[3-(4-chloro-3-methylphenoxy)propoxy]phenyl]methylideneamino]urea
CID 3559416
1-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4547863
N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 17246115

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(Z)-[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylideneamino]-3-ethylthiourea (CID 40631999) is 1-[(Z)-[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(Z)-[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(Z)-[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C\c1cc(Cl)ccc1OCCOc1ccc([C@H](C)CC)cc1.
What is the InChIKey of 1-[(Z)-[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylideneamino]-3-ethylthiourea?
The InChIKey is UYPHKGGUTMMQFG-MKCIMWKDSA-N. The full InChI is InChI=1S/C22H28ClN3O2S/c1-4-16(3)17-6-9-20(10-7-17)27-12-13-28-21-11-8-19(23)14-18(21)15-25-26-22(29)24-5-2/h6-11,14-16H,4-5,12-13H2,1-3H3,(H2,24,26,29)/b25-15-/t16-/m1/s1.
What are the key properties of 1-[(Z)-[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylideneamino]-3-ethylthiourea?
1-[(Z)-[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylideneamino]-3-ethylthiourea has a molecular weight of 434.01 g/mol, XLogP of 5.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[2-[2-[4-[(2R)-butan-2-yl]phenoxy]ethoxy]-5-chlorophenyl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 40631999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).