1-phenyl-3-[[4-[[6-[[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]methylideneamino]thiourea

C35H31N7O2S2 — CID 5471837

IUPAC1-phenyl-3-[[4-[[6-[[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]methylideneamino]thiourea
SMILESS=C(NN=Cc1ccc(OCc2cccc(COc3ccc(C=NNC(=S)Nc4ccccc4)cc3)n2)cc1)Nc1ccccc1
InChIInChI=1S/C35H31N7O2S2/c45-34(39-28-8-3-1-4-9-28)41-36-22-26-14-18-32(19-15-26)43-24-30-12-7-13-31(38-30)25-44-33-20-16-27(17-21-33)23-37-42-35(46)40-29-10-5-2-6-11-29/h1-23H,24-25H2,(H2,39,41,45)(H2,40,42,46)
InChIKeyOLUIJKSRYTXBSF-UHFFFAOYSA-N
MW645.81 g/mol
LogP6.88
Rot. Bonds12

About 1-phenyl-3-[[4-[[6-[[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]methylideneamino]thiourea

1-phenyl-3-[[4-[[6-[[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]methylideneamino]thiourea (PubChem CID 5471837) has the molecular formula C35H31N7O2S2 and a molecular weight of 645.81 g/mol. Its IUPAC name is 1-phenyl-3-[[4-[[6-[[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[[4-[[6-[[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]methylideneamino]thiourea
PubChem CID5471837
Molecular FormulaC35H31N7O2S2
Molecular Weight645.81 g/mol
Exact Mass645.20
IUPAC Name1-phenyl-3-[[4-[[6-[[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]methylideneamino]thiourea
SMILESS=C(NN=Cc1ccc(OCc2cccc(COc3ccc(C=NNC(=S)Nc4ccccc4)cc3)n2)cc1)Nc1ccccc1
InChIInChI=1S/C35H31N7O2S2/c45-34(39-28-8-3-1-4-9-28)41-36-22-26-14-18-32(19-15-26)43-24-30-12-7-13-31(38-30)25-44-33-20-16-27(17-21-33)23-37-42-35(46)40-29-10-5-2-6-11-29/h1-23H,24-25H2,(H2,39,41,45)(H2,40,42,46)
InChIKeyOLUIJKSRYTXBSF-UHFFFAOYSA-N
XLogP6.88
TPSA104.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.81
LogP ≤ 56.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

Analyze 1-phenyl-3-[[4-[[6-[[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]methylideneamino]thiourea with MolForge

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Related Compounds

1-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-phenylthiourea
CID 56693861
1-(4-fluorophenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4200590
N-phenyl-2-[4-[[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]triazol-1-yl]acetamide
CID 171391927
1-(3-chlorophenyl)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 3375542
N-(2-methoxyphenyl)-2-[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide
CID 38052244
1-[(E)-(4-ethoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 5332459
1-[(4-bromophenyl)methylideneamino]-3-phenylthiourea
CID 909294
[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 5165136
1-[(E)-(4-ethylphenyl)methylideneamino]-3-phenylthiourea
CID 7264044
1-(2-methylphenyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7933527
1-(2,3-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 4024550
N-[4-[[2-methoxy-5-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methoxy]phenyl]acetamide
CID 6880296

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[[4-[[6-[[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of 1-phenyl-3-[[4-[[6-[[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]methylideneamino]thiourea (CID 5471837) is 1-phenyl-3-[[4-[[6-[[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-phenyl-3-[[4-[[6-[[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-phenyl-3-[[4-[[6-[[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]methylideneamino]thiourea is S=C(NN=Cc1ccc(OCc2cccc(COc3ccc(C=NNC(=S)Nc4ccccc4)cc3)n2)cc1)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[[4-[[6-[[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]methylideneamino]thiourea?
The InChIKey is OLUIJKSRYTXBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N7O2S2/c45-34(39-28-8-3-1-4-9-28)41-36-22-26-14-18-32(19-15-26)43-24-30-12-7-13-31(38-30)25-44-33-20-16-27(17-21-33)23-37-42-35(46)40-29-10-5-2-6-11-29/h1-23H,24-25H2,(H2,39,41,45)(H2,40,42,46).
What are the key properties of 1-phenyl-3-[[4-[[6-[[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]methylideneamino]thiourea?
1-phenyl-3-[[4-[[6-[[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]methylideneamino]thiourea has a molecular weight of 645.81 g/mol, XLogP of 6.88, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[[4-[[6-[[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 5471837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).