1-(4-methoxy-2-methylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea

C27H24F3N5O2S — CID 148684474

IUPAC1-(4-methoxy-2-methylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea
SMILESCOc1ccc(NC(=S)NC2C=C2c2ccc(/C(N)=N/C=N/c3ccc(OC(F)(F)F)cc3)cc2)c(C)c1
InChIInChI=1S/C27H24F3N5O2S/c1-16-13-21(36-2)11-12-23(16)34-26(38)35-24-14-22(24)17-3-5-18(6-4-17)25(31)33-15-32-19-7-9-20(10-8-19)37-27(28,29)30/h3-15,24H,1-2H3,(H2,31,32,33)(H2,34,35,38)
InChIKeyNSGJZMSRKZBTIU-UHFFFAOYSA-N
MW539.58 g/mol
LogP5.72
Rot. Bonds8

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

1-(4-methoxy-2-methylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea (PubChem CID 148684474) has the molecular formula C27H24F3N5O2S and a molecular weight of 539.58 g/mol. Its IUPAC name is 1-(4-methoxy-2-methylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea.

Molecular Properties

Compound Name1-(4-methoxy-2-methylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea
PubChem CID148684474
Molecular FormulaC27H24F3N5O2S
Molecular Weight539.58 g/mol
Exact Mass539.16
IUPAC Name1-(4-methoxy-2-methylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea
SMILESCOc1ccc(NC(=S)NC2C=C2c2ccc(/C(N)=N/C=N/c3ccc(OC(F)(F)F)cc3)cc2)c(C)c1
InChIInChI=1S/C27H24F3N5O2S/c1-16-13-21(36-2)11-12-23(16)34-26(38)35-24-14-22(24)17-3-5-18(6-4-17)25(31)33-15-32-19-7-9-20(10-8-19)37-27(28,29)30/h3-15,24H,1-2H3,(H2,31,32,33)(H2,34,35,38)
InChIKeyNSGJZMSRKZBTIU-UHFFFAOYSA-N
XLogP5.72
TPSA93.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.58
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4-methoxy-2-methylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea?
The IUPAC name of 1-(4-methoxy-2-methylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea (CID 148684474) is 1-(4-methoxy-2-methylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea.
What is the SMILES notation for 1-(4-methoxy-2-methylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea?
The canonical SMILES for 1-(4-methoxy-2-methylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea is COc1ccc(NC(=S)NC2C=C2c2ccc(/C(N)=N/C=N/c3ccc(OC(F)(F)F)cc3)cc2)c(C)c1.
What is the InChIKey of 1-(4-methoxy-2-methylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea?
The InChIKey is NSGJZMSRKZBTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O2S/c1-16-13-21(36-2)11-12-23(16)34-26(38)35-24-14-22(24)17-3-5-18(6-4-17)25(31)33-15-32-19-7-9-20(10-8-19)37-27(28,29)30/h3-15,24H,1-2H3,(H2,31,32,33)(H2,34,35,38).
What are the key properties of 1-(4-methoxy-2-methylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea?
1-(4-methoxy-2-methylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea has a molecular weight of 539.58 g/mol, XLogP of 5.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2-methylphenyl)-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cycloprop-2-en-1-yl]thiourea is sourced from PubChem (CID 148684474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).