2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-chloro-2,4-dimethoxyphenyl)butanamide

C27H28ClN3O4S2 — CID 19317292

IUPAC2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-chloro-2,4-dimethoxyphenyl)butanamide
SMILESCCC(Sc1cccc(NC(=S)Nc2ccc(C(C)=O)cc2)c1)C(=O)Nc1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C27H28ClN3O4S2/c1-5-25(26(33)31-22-14-21(28)23(34-3)15-24(22)35-4)37-20-8-6-7-19(13-20)30-27(36)29-18-11-9-17(10-12-18)16(2)32/h6-15,25H,5H2,1-4H3,(H,31,33)(H2,29,30,36)
InChIKeyORPUMIHGCHCBCF-UHFFFAOYSA-N
MW558.13 g/mol
LogP6.88
Rot. Bonds10

About 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-chloro-2,4-dimethoxyphenyl)butanamide

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-chloro-2,4-dimethoxyphenyl)butanamide (PubChem CID 19317292) has the molecular formula C27H28ClN3O4S2 and a molecular weight of 558.13 g/mol. Its IUPAC name is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-chloro-2,4-dimethoxyphenyl)butanamide.

Molecular Properties

Compound Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-chloro-2,4-dimethoxyphenyl)butanamide
PubChem CID19317292
Molecular FormulaC27H28ClN3O4S2
Molecular Weight558.13 g/mol
Exact Mass557.12
IUPAC Name2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-chloro-2,4-dimethoxyphenyl)butanamide
SMILESCCC(Sc1cccc(NC(=S)Nc2ccc(C(C)=O)cc2)c1)C(=O)Nc1cc(Cl)c(OC)cc1OC
InChIInChI=1S/C27H28ClN3O4S2/c1-5-25(26(33)31-22-14-21(28)23(34-3)15-24(22)35-4)37-20-8-6-7-19(13-20)30-27(36)29-18-11-9-17(10-12-18)16(2)32/h6-15,25H,5H2,1-4H3,(H,31,33)(H2,29,30,36)
InChIKeyORPUMIHGCHCBCF-UHFFFAOYSA-N
XLogP6.88
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.13
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,4-dichlorophenyl)butanamide
CID 19317273
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(3-methoxyphenyl)butanamide
CID 19317300
N-(2,4-dimethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19316719
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylbutanamide
CID 18901971
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 19317360
1-(3-acetylphenyl)-3-(5-chloro-2,4-dimethoxyphenyl)thiourea
CID 2206703
2-(3-acetamidophenyl)sulfanyl-N-(5-chloro-2-methoxyphenyl)butanamide
CID 18901133
N-(2,4-dimethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19317007
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,5-dimethoxyphenyl)propanamide
CID 19317152
N-(2-ethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19317021
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 19318246
N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316356

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-chloro-2,4-dimethoxyphenyl)butanamide?
The IUPAC name of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-chloro-2,4-dimethoxyphenyl)butanamide (CID 19317292) is 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-chloro-2,4-dimethoxyphenyl)butanamide.
What is the SMILES notation for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-chloro-2,4-dimethoxyphenyl)butanamide?
The canonical SMILES for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-chloro-2,4-dimethoxyphenyl)butanamide is CCC(Sc1cccc(NC(=S)Nc2ccc(C(C)=O)cc2)c1)C(=O)Nc1cc(Cl)c(OC)cc1OC.
What is the InChIKey of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-chloro-2,4-dimethoxyphenyl)butanamide?
The InChIKey is ORPUMIHGCHCBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O4S2/c1-5-25(26(33)31-22-14-21(28)23(34-3)15-24(22)35-4)37-20-8-6-7-19(13-20)30-27(36)29-18-11-9-17(10-12-18)16(2)32/h6-15,25H,5H2,1-4H3,(H,31,33)(H2,29,30,36).
What are the key properties of 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-chloro-2,4-dimethoxyphenyl)butanamide?
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-chloro-2,4-dimethoxyphenyl)butanamide has a molecular weight of 558.13 g/mol, XLogP of 6.88, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-chloro-2,4-dimethoxyphenyl)butanamide is sourced from PubChem (CID 19317292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).