propyl N'-(2,6-dichlorophenyl)-N-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]carbamimidothioate

C26H23Cl2F3N6OS — CID 123434018

IUPACpropyl N'-(2,6-dichlorophenyl)-N-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]carbamimidothioate
SMILESCCCS/C(=N\c1c(Cl)cccc1Cl)N/N=C\c1ccc(/C(N)=N/C=N/c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H23Cl2F3N6OS/c1-2-14-39-25(36-23-21(27)4-3-5-22(23)28)37-35-15-17-6-8-18(9-7-17)24(32)34-16-33-19-10-12-20(13-11-19)38-26(29,30)31/h3-13,15-16H,2,14H2,1H3,(H,36,37)(H2,32,33,34)/b35-15-
InChIKeySWWIMWQGOPRLOM-BYDMSBDESA-N
MW595.48 g/mol
LogP7.71
Rot. Bonds9

About propyl N'-(2,6-dichlorophenyl)-N-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]carbamimidothioate

propyl N'-(2,6-dichlorophenyl)-N-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]carbamimidothioate (PubChem CID 123434018) has the molecular formula C26H23Cl2F3N6OS and a molecular weight of 595.48 g/mol. Its IUPAC name is propyl N'-(2,6-dichlorophenyl)-N-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namepropyl N'-(2,6-dichlorophenyl)-N-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]carbamimidothioate
PubChem CID123434018
Molecular FormulaC26H23Cl2F3N6OS
Molecular Weight595.48 g/mol
Exact Mass594.10
IUPAC Namepropyl N'-(2,6-dichlorophenyl)-N-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]carbamimidothioate
SMILESCCCS/C(=N\c1c(Cl)cccc1Cl)N/N=C\c1ccc(/C(N)=N/C=N/c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H23Cl2F3N6OS/c1-2-14-39-25(36-23-21(27)4-3-5-22(23)28)37-35-15-17-6-8-18(9-7-17)24(32)34-16-33-19-10-12-20(13-11-19)38-26(29,30)31/h3-13,15-16H,2,14H2,1H3,(H,36,37)(H2,32,33,34)/b35-15-
InChIKeySWWIMWQGOPRLOM-BYDMSBDESA-N
XLogP7.71
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.48
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-pyridin-2-yl-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea
CID 123697297
1-cyclohexyl-3-[(E)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea
CID 90180776
1-(2-cyclopentylphenyl)-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea
CID 123419318
4-[(Z)-[(E)-[3-(2,6-dichlorophenyl)-4-methyl-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
CID 123745074
methyl 2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]acetate
CID 144727689
4-[(Z)-[(E)-[3-(2-chloro-6-fluorophenyl)-5-methyl-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
CID 123979554
N-(2-ethoxyphenyl)ethanethioamide;4-methanimidoyl-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
CID 161392847
4-[(Z)-[(E)-[4-methyl-3-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
CID 123214851
(Z)-3-amino-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide
CID 138511594
1,2-bis[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]guanidine
CID 21497899
(2-fluorophenyl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate
CID 88853713
(4-sulfamoylphenyl)methyl N'-(2,6-dimethylphenyl)-N-[(E)-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]carbamimidothioate
CID 88853715

Frequently Asked Questions

What is the IUPAC name of propyl N'-(2,6-dichlorophenyl)-N-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of propyl N'-(2,6-dichlorophenyl)-N-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]carbamimidothioate (CID 123434018) is propyl N'-(2,6-dichlorophenyl)-N-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for propyl N'-(2,6-dichlorophenyl)-N-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for propyl N'-(2,6-dichlorophenyl)-N-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]carbamimidothioate is CCCS/C(=N\c1c(Cl)cccc1Cl)N/N=C\c1ccc(/C(N)=N/C=N/c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of propyl N'-(2,6-dichlorophenyl)-N-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]carbamimidothioate?
The InChIKey is SWWIMWQGOPRLOM-BYDMSBDESA-N. The full InChI is InChI=1S/C26H23Cl2F3N6OS/c1-2-14-39-25(36-23-21(27)4-3-5-22(23)28)37-35-15-17-6-8-18(9-7-17)24(32)34-16-33-19-10-12-20(13-11-19)38-26(29,30)31/h3-13,15-16H,2,14H2,1H3,(H,36,37)(H2,32,33,34)/b35-15-.
What are the key properties of propyl N'-(2,6-dichlorophenyl)-N-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]carbamimidothioate?
propyl N'-(2,6-dichlorophenyl)-N-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]carbamimidothioate has a molecular weight of 595.48 g/mol, XLogP of 7.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N'-(2,6-dichlorophenyl)-N-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 123434018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).