N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2,5-difluorobenzamide

C22H18ClF2N3O3S — CID 15954730

IUPACN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2,5-difluorobenzamide
SMILESCOc1cc(OC)c(NC(=S)Nc2ccc(NC(=O)c3cc(F)ccc3F)cc2)cc1Cl
InChIInChI=1S/C22H18ClF2N3O3S/c1-30-19-11-20(31-2)18(10-16(19)23)28-22(32)27-14-6-4-13(5-7-14)26-21(29)15-9-12(24)3-8-17(15)25/h3-11H,1-2H3,(H,26,29)(H2,27,28,32)
InChIKeyBTTOGBRQNBPLHZ-UHFFFAOYSA-N
MW477.92 g/mol
LogP5.70
Rot. Bonds6

About N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2,5-difluorobenzamide

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2,5-difluorobenzamide (PubChem CID 15954730) has the molecular formula C22H18ClF2N3O3S and a molecular weight of 477.92 g/mol. Its IUPAC name is N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2,5-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2,5-difluorobenzamide
PubChem CID15954730
Molecular FormulaC22H18ClF2N3O3S
Molecular Weight477.92 g/mol
Exact Mass477.07
IUPAC NameN-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2,5-difluorobenzamide
SMILESCOc1cc(OC)c(NC(=S)Nc2ccc(NC(=O)c3cc(F)ccc3F)cc2)cc1Cl
InChIInChI=1S/C22H18ClF2N3O3S/c1-30-19-11-20(31-2)18(10-16(19)23)28-22(32)27-14-6-4-13(5-7-14)26-21(29)15-9-12(24)3-8-17(15)25/h3-11H,1-2H3,(H,26,29)(H2,27,28,32)
InChIKeyBTTOGBRQNBPLHZ-UHFFFAOYSA-N
XLogP5.70
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.92
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)-2,5-difluorobenzamide
CID 17422602
1-(5-chloro-2,4-dimethoxyphenyl)-3-(4-chlorophenyl)thiourea
CID 19676032
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-cyanophenyl]-2-fluorobenzamide
CID 15955435
N-(5-chloro-2,4-dimethoxyphenyl)-2,4-difluorobenzamide
CID 7924034
N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
CID 3006462
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-methoxybenzamide
CID 15954708
N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-pyridinyl]acetamide
CID 15954890
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-methylfuran-2-carboxamide
CID 57073332
N-(5-chloro-2,4-dimethoxyphenyl)-2-fluorobenzamide
CID 836294
N-(2-chloro-4,5-dimethoxyphenyl)-2,5-difluorobenzamide
CID 18139978
N-(5-chloro-2,4-dimethoxyphenyl)-4-fluorobenzamide
CID 836286
1-(5-chloro-2,4-dimethoxyphenyl)-3-(3,4-difluorophenyl)urea
CID 54161267

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2,5-difluorobenzamide?
The IUPAC name of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2,5-difluorobenzamide (CID 15954730) is N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2,5-difluorobenzamide.
What is the SMILES notation for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2,5-difluorobenzamide?
The canonical SMILES for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2,5-difluorobenzamide is COc1cc(OC)c(NC(=S)Nc2ccc(NC(=O)c3cc(F)ccc3F)cc2)cc1Cl.
What is the InChIKey of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2,5-difluorobenzamide?
The InChIKey is BTTOGBRQNBPLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N3O3S/c1-30-19-11-20(31-2)18(10-16(19)23)28-22(32)27-14-6-4-13(5-7-14)26-21(29)15-9-12(24)3-8-17(15)25/h3-11H,1-2H3,(H,26,29)(H2,27,28,32).
What are the key properties of N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2,5-difluorobenzamide?
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2,5-difluorobenzamide has a molecular weight of 477.92 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2,5-difluorobenzamide is sourced from PubChem (CID 15954730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).