[N'-(2,6-dimethylphenyl)-N-[[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl formate

C27H25F3N6O3S — CID 138511597

IUPAC[N'-(2,6-dimethylphenyl)-N-[[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl formate
SMILESCc1cccc(C)c1/N=C(/NC(=O)Nc1ccc(/C(N)=N/C=N/c2ccc(C(F)(F)F)cc2)cc1)SCOC=O
InChIInChI=1S/C27H25F3N6O3S/c1-17-4-3-5-18(2)23(17)35-26(40-16-39-15-37)36-25(38)34-22-10-6-19(7-11-22)24(31)33-14-32-21-12-8-20(9-13-21)27(28,29)30/h3-15H,16H2,1-2H3,(H2,31,32,33)(H2,34,35,36,38)
InChIKeyRHNGMUCKRDXWRB-UHFFFAOYSA-N
MW570.60 g/mol
LogP6.06
Rot. Bonds8

About [N'-(2,6-dimethylphenyl)-N-[[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl formate

[N'-(2,6-dimethylphenyl)-N-[[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl formate (PubChem CID 138511597) has the molecular formula C27H25F3N6O3S and a molecular weight of 570.60 g/mol. Its IUPAC name is [N'-(2,6-dimethylphenyl)-N-[[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl formate.

Molecular Properties

Compound Name[N'-(2,6-dimethylphenyl)-N-[[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl formate
PubChem CID138511597
Molecular FormulaC27H25F3N6O3S
Molecular Weight570.60 g/mol
Exact Mass570.17
IUPAC Name[N'-(2,6-dimethylphenyl)-N-[[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl formate
SMILESCc1cccc(C)c1/N=C(/NC(=O)Nc1ccc(/C(N)=N/C=N/c2ccc(C(F)(F)F)cc2)cc1)SCOC=O
InChIInChI=1S/C27H25F3N6O3S/c1-17-4-3-5-18(2)23(17)35-26(40-16-39-15-37)36-25(38)34-22-10-6-19(7-11-22)24(31)33-14-32-21-12-8-20(9-13-21)27(28,29)30/h3-15H,16H2,1-2H3,(H2,31,32,33)(H2,34,35,36,38)
InChIKeyRHNGMUCKRDXWRB-UHFFFAOYSA-N
XLogP6.06
TPSA130.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[N'-(2,6-dimethylphenyl)-N-[[4-[1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl 2-(ethoxycarbonylamino)acetate
CID 136629966
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 108896282
(Z)-3-amino-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide
CID 138511594
1-(2-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 97161924
1-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 98000588
(Z)-2-cyano-3-(2,6-difluoroanilino)-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide
CID 138511583
1-prop-1-en-2-yl-3-[4-(trifluoromethyl)phenyl]urea
CID 108910439
1-[(Z)-N-(benzhydrylideneamino)-C-methylcarbonimidoyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 137286239
N-[1-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]iminoprop-1-enyl]-4-(trifluoromethyl)aniline
CID 2801837
1-(2,2,2-trifluoroethoxy)-3-[4-(trifluoromethyl)phenyl]urea
CID 115712424
1-(3-amino-3-hydroxyiminopropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 76953073
ethyl 2,2-difluoro-2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]acetate
CID 142688452

Frequently Asked Questions

What is the IUPAC name of [N'-(2,6-dimethylphenyl)-N-[[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl formate?
The IUPAC name of [N'-(2,6-dimethylphenyl)-N-[[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl formate (CID 138511597) is [N'-(2,6-dimethylphenyl)-N-[[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl formate.
What is the SMILES notation for [N'-(2,6-dimethylphenyl)-N-[[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl formate?
The canonical SMILES for [N'-(2,6-dimethylphenyl)-N-[[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl formate is Cc1cccc(C)c1/N=C(/NC(=O)Nc1ccc(/C(N)=N/C=N/c2ccc(C(F)(F)F)cc2)cc1)SCOC=O.
What is the InChIKey of [N'-(2,6-dimethylphenyl)-N-[[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl formate?
The InChIKey is RHNGMUCKRDXWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O3S/c1-17-4-3-5-18(2)23(17)35-26(40-16-39-15-37)36-25(38)34-22-10-6-19(7-11-22)24(31)33-14-32-21-12-8-20(9-13-21)27(28,29)30/h3-15H,16H2,1-2H3,(H2,31,32,33)(H2,34,35,36,38).
What are the key properties of [N'-(2,6-dimethylphenyl)-N-[[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl formate?
[N'-(2,6-dimethylphenyl)-N-[[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl formate has a molecular weight of 570.60 g/mol, XLogP of 6.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-(2,6-dimethylphenyl)-N-[[4-[N'-[[4-(trifluoromethyl)phenyl]iminomethyl]carbamimidoyl]phenyl]carbamoyl]carbamimidoyl]sulfanylmethyl formate is sourced from PubChem (CID 138511597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).