2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide

C24H21F4N3O2S2 — CID 19317033

IUPAC2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide
SMILESCCC(Sc1cccc(NC(=S)Nc2ccccc2OC)c1)C(=O)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C24H21F4N3O2S2/c1-3-19(23(32)31-22-20(27)15(25)12-16(26)21(22)28)35-14-8-6-7-13(11-14)29-24(34)30-17-9-4-5-10-18(17)33-2/h4-12,19H,3H2,1-2H3,(H,31,32)(H2,29,30,34)
InChIKeyPHRAGIOOPUYPHC-UHFFFAOYSA-N
MW523.58 g/mol
LogP6.57
Rot. Bonds8

About 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide

2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide (PubChem CID 19317033) has the molecular formula C24H21F4N3O2S2 and a molecular weight of 523.58 g/mol. Its IUPAC name is 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide.

Molecular Properties

Compound Name2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide
PubChem CID19317033
Molecular FormulaC24H21F4N3O2S2
Molecular Weight523.58 g/mol
Exact Mass523.10
IUPAC Name2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide
SMILESCCC(Sc1cccc(NC(=S)Nc2ccccc2OC)c1)C(=O)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C24H21F4N3O2S2/c1-3-19(23(32)31-22-20(27)15(25)12-16(26)21(22)28)35-14-8-6-7-13(11-14)29-24(34)30-17-9-4-5-10-18(17)33-2/h4-12,19H,3H2,1-2H3,(H,31,32)(H2,29,30,34)
InChIKeyPHRAGIOOPUYPHC-UHFFFAOYSA-N
XLogP6.57
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19317021
N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19317007
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(1,3-thiazol-2-yl)butanamide
CID 19318173
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methyl-5-nitrophenyl)butanamide
CID 19317020
N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
CID 18903130
methyl 2-[2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19317799
N-[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 18907450
2-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895748
N-(2,4-dimethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19316719
3-methyl-N-[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18906896
2,3,4,5-tetrachloro-6-[[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896014
2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)butan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896036

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide?
The IUPAC name of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide (CID 19317033) is 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide.
What is the SMILES notation for 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide?
The canonical SMILES for 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide is CCC(Sc1cccc(NC(=S)Nc2ccccc2OC)c1)C(=O)Nc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide?
The InChIKey is PHRAGIOOPUYPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N3O2S2/c1-3-19(23(32)31-22-20(27)15(25)12-16(26)21(22)28)35-14-8-6-7-13(11-14)29-24(34)30-17-9-4-5-10-18(17)33-2/h4-12,19H,3H2,1-2H3,(H,31,32)(H2,29,30,34).
What are the key properties of 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide?
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide has a molecular weight of 523.58 g/mol, XLogP of 6.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide is sourced from PubChem (CID 19317033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).