1-(2,6-dimethylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea

C27H24F3N5OS — CID 134228313

IUPAC1-(2,6-dimethylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea
SMILESCc1cccc(C)c1NC(=S)NC1C=C1c1ccc(/C(N)=N/C=N/c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H24F3N5OS/c1-16-4-3-5-17(2)24(16)35-26(37)34-23-14-22(23)18-6-8-19(9-7-18)25(31)33-15-32-20-10-12-21(13-11-20)36-27(28,29)30/h3-15,23H,1-2H3,(H2,31,32,33)(H2,34,35,37)
InChIKeyHDPIUQBHOCKKPR-UHFFFAOYSA-N
MW523.58 g/mol
LogP6.02
Rot. Bonds7

About 1-(2,6-dimethylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea

1-(2,6-dimethylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea (PubChem CID 134228313) has the molecular formula C27H24F3N5OS and a molecular weight of 523.58 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea
PubChem CID134228313
Molecular FormulaC27H24F3N5OS
Molecular Weight523.58 g/mol
Exact Mass523.17
IUPAC Name1-(2,6-dimethylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea
SMILESCc1cccc(C)c1NC(=S)NC1C=C1c1ccc(/C(N)=N/C=N/c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H24F3N5OS/c1-16-4-3-5-17(2)24(16)35-26(37)34-23-14-22(23)18-6-8-19(9-7-18)25(31)33-15-32-20-10-12-21(13-11-20)36-27(28,29)30/h3-15,23H,1-2H3,(H2,31,32,33)(H2,34,35,37)
InChIKeyHDPIUQBHOCKKPR-UHFFFAOYSA-N
XLogP6.02
TPSA84.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea (CID 134228313) is 1-(2,6-dimethylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea is Cc1cccc(C)c1NC(=S)NC1C=C1c1ccc(/C(N)=N/C=N/c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea?
The InChIKey is HDPIUQBHOCKKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5OS/c1-16-4-3-5-17(2)24(16)35-26(37)34-23-14-22(23)18-6-8-19(9-7-18)25(31)33-15-32-20-10-12-21(13-11-20)36-27(28,29)30/h3-15,23H,1-2H3,(H2,31,32,33)(H2,34,35,37).
What are the key properties of 1-(2,6-dimethylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea?
1-(2,6-dimethylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea has a molecular weight of 523.58 g/mol, XLogP of 6.02, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea is sourced from PubChem (CID 134228313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).