2,3,5,6-tetrafluoro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide

C19H17F4N3O3S — CID 17103891

IUPAC2,3,5,6-tetrafluoro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
SMILESCOc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)c(F)c1F
InChIInChI=1S/C19H17F4N3O3S/c1-28-17-15(22)13(20)12(14(21)16(17)23)18(27)25-19(30)24-10-2-4-11(5-3-10)26-6-8-29-9-7-26/h2-5H,6-9H2,1H3,(H2,24,25,27,30)
InChIKeyPODKZRLSILCLCZ-UHFFFAOYSA-N
MW443.42 g/mol
LogP3.21
Rot. Bonds4

About 2,3,5,6-tetrafluoro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide

2,3,5,6-tetrafluoro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide (PubChem CID 17103891) has the molecular formula C19H17F4N3O3S and a molecular weight of 443.42 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
PubChem CID17103891
Molecular FormulaC19H17F4N3O3S
Molecular Weight443.42 g/mol
Exact Mass443.09
IUPAC Name2,3,5,6-tetrafluoro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
SMILESCOc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)c(F)c1F
InChIInChI=1S/C19H17F4N3O3S/c1-28-17-15(22)13(20)12(14(21)16(17)23)18(27)25-19(30)24-10-2-4-11(5-3-10)26-6-8-29-9-7-26/h2-5H,6-9H2,1H3,(H2,24,25,27,30)
InChIKeyPODKZRLSILCLCZ-UHFFFAOYSA-N
XLogP3.21
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17116102
N-[(4-acetamidophenyl)carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 22776426
3,5-dichloro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1421804
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17114278
2-chloro-5-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 22780569
3,4,5-trimethoxy-N-[[3-[(4-morpholin-4-ylbenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 57326208
3-bromo-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1276210
1-(4-acetylphenyl)-3-(4-morpholin-4-ylphenyl)thiourea chloride
CID 53351041
2,3,5,6-tetrafluoro-N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 17115212
3-(4-methoxyphenyl)-N-[(4-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide
CID 3468232
2,3-dimethoxy-N-(4-morpholin-4-ylphenyl)benzamide
CID 26269457
4-methoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 1345130

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 2,3,5,6-tetrafluoro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide (CID 17103891) is 2,3,5,6-tetrafluoro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide is COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(N3CCOCC3)cc2)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide?
The InChIKey is PODKZRLSILCLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3O3S/c1-28-17-15(22)13(20)12(14(21)16(17)23)18(27)25-19(30)24-10-2-4-11(5-3-10)26-6-8-29-9-7-26/h2-5H,6-9H2,1H3,(H2,24,25,27,30).
What are the key properties of 2,3,5,6-tetrafluoro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide?
2,3,5,6-tetrafluoro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide has a molecular weight of 443.42 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17103891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).