1-benzyl-3-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]thiourea

C27H29Cl2N3O2S — CID 6883668

IUPAC1-benzyl-3-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]thiourea
SMILESCC(C)(C)c1ccc(OCCOc2c(Cl)cc(/C=N/NC(=S)NCc3ccccc3)cc2Cl)cc1
InChIInChI=1S/C27H29Cl2N3O2S/c1-27(2,3)21-9-11-22(12-10-21)33-13-14-34-25-23(28)15-20(16-24(25)29)18-31-32-26(35)30-17-19-7-5-4-6-8-19/h4-12,15-16,18H,13-14,17H2,1-3H3,(H2,30,32,35)/b31-18+
InChIKeyYSQISATUINRSQU-FDAWAROLSA-N
MW530.52 g/mol
LogP6.75
Rot. Bonds9

About 1-benzyl-3-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]thiourea

1-benzyl-3-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]thiourea (PubChem CID 6883668) has the molecular formula C27H29Cl2N3O2S and a molecular weight of 530.52 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]thiourea
PubChem CID6883668
Molecular FormulaC27H29Cl2N3O2S
Molecular Weight530.52 g/mol
Exact Mass529.14
IUPAC Name1-benzyl-3-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]thiourea
SMILESCC(C)(C)c1ccc(OCCOc2c(Cl)cc(/C=N/NC(=S)NCc3ccccc3)cc2Cl)cc1
InChIInChI=1S/C27H29Cl2N3O2S/c1-27(2,3)21-9-11-22(12-10-21)33-13-14-34-25-23(28)15-20(16-24(25)29)18-31-32-26(35)30-17-19-7-5-4-6-8-19/h4-12,15-16,18H,13-14,17H2,1-3H3,(H2,30,32,35)/b31-18+
InChIKeyYSQISATUINRSQU-FDAWAROLSA-N
XLogP6.75
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.52
LogP ≤ 56.75
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'}

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Related Compounds

1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea
CID 110533559
1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea
CID 110533003
1-benzyl-3-[(4-ethoxyphenyl)methylideneamino]thiourea
CID 4593913
1-benzyl-3-[[4-(3-methylbutoxy)phenyl]methylideneamino]thiourea
CID 3284974
1-benzyl-3-[(E)-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 110339669
1-benzyl-3-[(Z)-(3-propoxyphenyl)methylideneamino]thiourea
CID 112538696
1-benzyl-3-[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 110340728
1-benzyl-3-[(Z)-[4-(cyanomethoxy)phenyl]methylideneamino]thiourea
CID 9216612
1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508577
1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea
CID 3394811
1-[(E)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508576
1-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 3938363

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]thiourea (CID 6883668) is 1-benzyl-3-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]thiourea is CC(C)(C)c1ccc(OCCOc2c(Cl)cc(/C=N/NC(=S)NCc3ccccc3)cc2Cl)cc1.
What is the InChIKey of 1-benzyl-3-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]thiourea?
The InChIKey is YSQISATUINRSQU-FDAWAROLSA-N. The full InChI is InChI=1S/C27H29Cl2N3O2S/c1-27(2,3)21-9-11-22(12-10-21)33-13-14-34-25-23(28)15-20(16-24(25)29)18-31-32-26(35)30-17-19-7-5-4-6-8-19/h4-12,15-16,18H,13-14,17H2,1-3H3,(H2,30,32,35)/b31-18+.
What are the key properties of 1-benzyl-3-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]thiourea?
1-benzyl-3-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]thiourea has a molecular weight of 530.52 g/mol, XLogP of 6.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E)-[4-[2-(4-tert-butylphenoxy)ethoxy]-3,5-dichlorophenyl]methylideneamino]thiourea is sourced from PubChem (CID 6883668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).