[(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea

C42H42N12O4S4 — CID 139236029

IUPAC[(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccccc1OCc1cc(COc2ccccc2/C=N/NC(N)=S)c(COc2ccccc2/C=N/NC(N)=S)cc1COc1ccccc1/C=N/NC(N)=S
InChIInChI=1S/C42H42N12O4S4/c43-39(59)51-47-19-27-9-1-5-13-35(27)55-23-31-17-33(25-57-37-15-7-3-11-29(37)21-49-53-41(45)61)34(26-58-38-16-8-4-12-30(38)22-50-54-42(46)62)18-32(31)24-56-36-14-6-2-10-28(36)20-48-52-40(44)60/h1-22H,23-26H2,(H3,43,51,59)(H3,44,52,60)(H3,45,53,61)(H3,46,54,62)/b47-19+,48-20+,49-21+,50-22+
InChIKeySYISDXAWQXTMAR-ZCURJLBPSA-N
MW907.15 g/mol
LogP4.67
Rot. Bonds20

About [(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea

[(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea (PubChem CID 139236029) has the molecular formula C42H42N12O4S4 and a molecular weight of 907.15 g/mol. Its IUPAC name is [(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
PubChem CID139236029
Molecular FormulaC42H42N12O4S4
Molecular Weight907.15 g/mol
Exact Mass906.23
IUPAC Name[(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccccc1OCc1cc(COc2ccccc2/C=N/NC(N)=S)c(COc2ccccc2/C=N/NC(N)=S)cc1COc1ccccc1/C=N/NC(N)=S
InChIInChI=1S/C42H42N12O4S4/c43-39(59)51-47-19-27-9-1-5-13-35(27)55-23-31-17-33(25-57-37-15-7-3-11-29(37)21-49-53-41(45)61)34(26-58-38-16-8-4-12-30(38)22-50-54-42(46)62)18-32(31)24-56-36-14-6-2-10-28(36)20-48-52-40(44)60/h1-22H,23-26H2,(H3,43,51,59)(H3,44,52,60)(H3,45,53,61)(H3,46,54,62)/b47-19+,48-20+,49-21+,50-22+
InChIKeySYISDXAWQXTMAR-ZCURJLBPSA-N
XLogP4.67
TPSA238.56 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.15
LogP ≤ 54.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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

[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6876815
[[2-(cyanomethoxy)phenyl]methylideneamino]thiourea
CID 57364675
[(Z)-[2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6182583
methyl 2-[2-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]acetate
CID 71670011
[[2-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea
CID 168534550
[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea
CID 5082647
[(4-bromo-2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 168535095
[[2-[(3,4,5-trifluorophenoxy)methyl]phenyl]methylideneamino]thiourea
CID 168534625
[(Z)-[2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]urea
CID 71670043
[[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylideneamino]thiourea
CID 4669468
[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 168535185
1-[[2-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 3568112

Frequently Asked Questions

What is the IUPAC name of [(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea (CID 139236029) is [(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea is NC(=S)N/N=C/c1ccccc1OCc1cc(COc2ccccc2/C=N/NC(N)=S)c(COc2ccccc2/C=N/NC(N)=S)cc1COc1ccccc1/C=N/NC(N)=S.
What is the InChIKey of [(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea?
The InChIKey is SYISDXAWQXTMAR-ZCURJLBPSA-N. The full InChI is InChI=1S/C42H42N12O4S4/c43-39(59)51-47-19-27-9-1-5-13-35(27)55-23-31-17-33(25-57-37-15-7-3-11-29(37)21-49-53-41(45)61)34(26-58-38-16-8-4-12-30(38)22-50-54-42(46)62)18-32(31)24-56-36-14-6-2-10-28(36)20-48-52-40(44)60/h1-22H,23-26H2,(H3,43,51,59)(H3,44,52,60)(H3,45,53,61)(H3,46,54,62)/b47-19+,48-20+,49-21+,50-22+.
What are the key properties of [(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea?
[(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea has a molecular weight of 907.15 g/mol, XLogP of 4.67, 20 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 139236029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).