1-cyclohexyl-3-[(E)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea

C23H25F3N6OS — CID 90180776

IUPAC1-cyclohexyl-3-[(E)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea
SMILESN/C(=N\C=N\c1ccc(OC(F)(F)F)cc1)c1ccc(/C=N/NC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C23H25F3N6OS/c24-23(25,26)33-20-12-10-18(11-13-20)28-15-29-21(27)17-8-6-16(7-9-17)14-30-32-22(34)31-19-4-2-1-3-5-19/h6-15,19H,1-5H2,(H2,27,28,29)(H2,31,32,34)/b30-14+
InChIKeyMHSPXIAIJHVYED-AMVVHIIESA-N
MW490.56 g/mol
LogP4.78
Rot. Bonds7

About 1-cyclohexyl-3-[(E)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea

1-cyclohexyl-3-[(E)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea (PubChem CID 90180776) has the molecular formula C23H25F3N6OS and a molecular weight of 490.56 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(E)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(E)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea
PubChem CID90180776
Molecular FormulaC23H25F3N6OS
Molecular Weight490.56 g/mol
Exact Mass490.18
IUPAC Name1-cyclohexyl-3-[(E)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea
SMILESN/C(=N\C=N\c1ccc(OC(F)(F)F)cc1)c1ccc(/C=N/NC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C23H25F3N6OS/c24-23(25,26)33-20-12-10-18(11-13-20)28-15-29-21(27)17-8-6-16(7-9-17)14-30-32-22(34)31-19-4-2-1-3-5-19/h6-15,19H,1-5H2,(H2,27,28,29)(H2,31,32,34)/b30-14+
InChIKeyMHSPXIAIJHVYED-AMVVHIIESA-N
XLogP4.78
TPSA96.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.78
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-cyclopentylphenyl)-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea
CID 123419318
1-pyridin-2-yl-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea
CID 123697297
1-cyclohexyl-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 123565567
1-phenyl-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cyclopropyl]thiourea
CID 123265014
propyl N'-(2,6-dichlorophenyl)-N-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]carbamimidothioate
CID 123434018
1-cyclohexyl-3-[(E)-(4-ethylphenyl)methylideneamino]thiourea
CID 42991509
[4-[(cyclohexylcarbamothioylhydrazinylidene)methyl]phenyl] 2-iodobenzoate
CID 3485483
(Z)-3-amino-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide
CID 138511594
1-cyclohexyl-3-[(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 5149342
methyl 2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]acetate
CID 144727689
1-cyclohexyl-3-[(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 717820
1-cyclohexyl-3-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 5397037

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(E)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(E)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea (CID 90180776) is 1-cyclohexyl-3-[(E)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(E)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(E)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea is N/C(=N\C=N\c1ccc(OC(F)(F)F)cc1)c1ccc(/C=N/NC(=S)NC2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexyl-3-[(E)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea?
The InChIKey is MHSPXIAIJHVYED-AMVVHIIESA-N. The full InChI is InChI=1S/C23H25F3N6OS/c24-23(25,26)33-20-12-10-18(11-13-20)28-15-29-21(27)17-8-6-16(7-9-17)14-30-32-22(34)31-19-4-2-1-3-5-19/h6-15,19H,1-5H2,(H2,27,28,29)(H2,31,32,34)/b30-14+.
What are the key properties of 1-cyclohexyl-3-[(E)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea?
1-cyclohexyl-3-[(E)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea has a molecular weight of 490.56 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(E)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 90180776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).