1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea

C20H24BrN3OS — CID 110340920

IUPAC1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1cc(Br)ccc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H24BrN3OS/c1-20(2,3)16-7-5-14(6-8-16)13-25-18-10-9-17(21)11-15(18)12-23-24-19(26)22-4/h5-12H,13H2,1-4H3,(H2,22,24,26)/b23-12+
InChIKeyLKWKVLQYTANMIL-FSJBWODESA-N
MW434.40 g/mol
LogP4.75
Rot. Bonds5

About 1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea

1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea (PubChem CID 110340920) has the molecular formula C20H24BrN3OS and a molecular weight of 434.40 g/mol. Its IUPAC name is 1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
PubChem CID110340920
Molecular FormulaC20H24BrN3OS
Molecular Weight434.40 g/mol
Exact Mass433.08
IUPAC Name1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1cc(Br)ccc1OCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H24BrN3OS/c1-20(2,3)16-7-5-14(6-8-16)13-25-18-10-9-17(21)11-15(18)12-23-24-19(26)22-4/h5-12H,13H2,1-4H3,(H2,22,24,26)/b23-12+
InChIKeyLKWKVLQYTANMIL-FSJBWODESA-N
XLogP4.75
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-3-[(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4159494
1-methyl-3-[(E)-(2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7575217
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea
CID 135533445
5-[2-[[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-6-methyl-2H-1,2,4-triazin-3-one
CID 71966972
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 5415702
N-[(E)-(5-bromo-2-propoxyphenyl)methylideneamino]-4-tert-butylbenzamide
CID 51061812
1-[(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4547863
N-[(E)-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126328922
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657891
5-bromo-N-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 4080043
N,N'-bis[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]nonanediamide
CID 51062342
N,N'-bis[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]heptanediamide
CID 6263316

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea (CID 110340920) is 1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea is CNC(=S)N/N=C/c1cc(Br)ccc1OCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?
The InChIKey is LKWKVLQYTANMIL-FSJBWODESA-N. The full InChI is InChI=1S/C20H24BrN3OS/c1-20(2,3)16-7-5-14(6-8-16)13-25-18-10-9-17(21)11-15(18)12-23-24-19(26)22-4/h5-12H,13H2,1-4H3,(H2,22,24,26)/b23-12+.
What are the key properties of 1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea?
1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea has a molecular weight of 434.40 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea is sourced from PubChem (CID 110340920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).