1-pyridin-2-yl-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea

C22H18F3N7OS — CID 123697297

IUPAC1-pyridin-2-yl-3-[(Z)-[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)Nc2ccccn2)cc1
InChIInChI=1S/C22H18F3N7OS/c23-22(24,25)33-18-10-8-17(9-11-18)28-14-29-20(26)16-6-4-15(5-7-16)13-30-32-21(34)31-19-3-1-2-12-27-19/h1-14H,(H2,26,28,29)(H2,27,31,32,34)/b30-13-
InChIKeyDQORNZGVQYQGSO-YNFMAFFXSA-N
MW485.50 g/mol
LogP4.37
Rot. Bonds7

About 1-pyridin-2-yl-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea

1-pyridin-2-yl-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea (PubChem CID 123697297) has the molecular formula C22H18F3N7OS and a molecular weight of 485.50 g/mol. Its IUPAC name is 1-pyridin-2-yl-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-pyridin-2-yl-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea
PubChem CID123697297
Molecular FormulaC22H18F3N7OS
Molecular Weight485.50 g/mol
Exact Mass485.12
IUPAC Name1-pyridin-2-yl-3-[(Z)-[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)Nc2ccccn2)cc1
InChIInChI=1S/C22H18F3N7OS/c23-22(24,25)33-18-10-8-17(9-11-18)28-14-29-20(26)16-6-4-15(5-7-16)13-30-32-21(34)31-19-3-1-2-12-27-19/h1-14H,(H2,26,28,29)(H2,27,31,32,34)/b30-13-
InChIKeyDQORNZGVQYQGSO-YNFMAFFXSA-N
XLogP4.37
TPSA109.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-cyclohexyl-3-[(E)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea
CID 90180776
1-[(Z)-benzylideneamino]-3-pyridin-2-ylthiourea
CID 5367275
propyl N'-(2,6-dichlorophenyl)-N-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]carbamimidothioate
CID 123434018
N-(2-ethoxyphenyl)ethanethioamide;4-methanimidoyl-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
CID 161392847
1-phenyl-3-[2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]cyclopropyl]thiourea
CID 123265014
(Z)-3-amino-3-sulfanyl-N-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]prop-2-enamide
CID 138511594
4-[(Z)-[(E)-[3-(3-methyl-2-pyridinyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
CID 123747418
4-[(Z)-[(E)-[4-methyl-3-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
CID 123214851
methyl 2-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]acetate
CID 144727689
1-[4-(trifluoromethoxy)phenyl]-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methylideneamino]thiourea
CID 123306311
4-[(pyridin-2-ylhydrazinylidene)methyl]benzenecarbothioamide
CID 4551729

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-yl-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea?
The IUPAC name of 1-pyridin-2-yl-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea (CID 123697297) is 1-pyridin-2-yl-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-pyridin-2-yl-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-pyridin-2-yl-3-[(Z)-[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)Nc2ccccn2)cc1.
What is the InChIKey of 1-pyridin-2-yl-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea?
The InChIKey is DQORNZGVQYQGSO-YNFMAFFXSA-N. The full InChI is InChI=1S/C22H18F3N7OS/c23-22(24,25)33-18-10-8-17(9-11-18)28-14-29-20(26)16-6-4-15(5-7-16)13-30-32-21(34)31-19-3-1-2-12-27-19/h1-14H,(H2,26,28,29)(H2,27,31,32,34)/b30-13-.
What are the key properties of 1-pyridin-2-yl-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea?
1-pyridin-2-yl-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea has a molecular weight of 485.50 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-yl-3-[(Z)-[4-[N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]carbamimidoyl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 123697297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).