N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide

C25H27N3O2S2 — CID 19316590

IUPACN-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
SMILESCCOc1ccc(NC(=O)C(C)Sc2cccc(NC(=S)Nc3ccc(C)cc3)c2)cc1
InChIInChI=1S/C25H27N3O2S2/c1-4-30-22-14-12-19(13-15-22)26-24(29)18(3)32-23-7-5-6-21(16-23)28-25(31)27-20-10-8-17(2)9-11-20/h5-16,18H,4H2,1-3H3,(H,26,29)(H2,27,28,31)
InChIKeyBTDBIUXLQIPBKC-UHFFFAOYSA-N
MW465.64 g/mol
LogP6.32
Rot. Bonds8

About N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide

N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide (PubChem CID 19316590) has the molecular formula C25H27N3O2S2 and a molecular weight of 465.64 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
PubChem CID19316590
Molecular FormulaC25H27N3O2S2
Molecular Weight465.64 g/mol
Exact Mass465.15
IUPAC NameN-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
SMILESCCOc1ccc(NC(=O)C(C)Sc2cccc(NC(=S)Nc3ccc(C)cc3)c2)cc1
InChIInChI=1S/C25H27N3O2S2/c1-4-30-22-14-12-19(13-15-22)26-24(29)18(3)32-23-7-5-6-21(16-23)28-25(31)27-20-10-8-17(2)9-11-20/h5-16,18H,4H2,1-3H3,(H,26,29)(H2,27,28,31)
InChIKeyBTDBIUXLQIPBKC-UHFFFAOYSA-N
XLogP6.32
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 56.32
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-(4-butoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316592
N-(3-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316564
N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316560
butyl 4-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoate
CID 19316608
N-(4-ethoxyphenyl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316518
N-(3-chloro-4-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316550
N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316662
2-chloro-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19316593
N-(3-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316292
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-ethoxyphenyl)-2-phenylacetamide
CID 19317382
2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 19316540
N-(2,4-dichlorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316553

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The IUPAC name of N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide (CID 19316590) is N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The canonical SMILES for N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide is CCOc1ccc(NC(=O)C(C)Sc2cccc(NC(=S)Nc3ccc(C)cc3)c2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
The InChIKey is BTDBIUXLQIPBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S2/c1-4-30-22-14-12-19(13-15-22)26-24(29)18(3)32-23-7-5-6-21(16-23)28-25(31)27-20-10-8-17(2)9-11-20/h5-16,18H,4H2,1-3H3,(H,26,29)(H2,27,28,31).
What are the key properties of N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide?
N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide has a molecular weight of 465.64 g/mol, XLogP of 6.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 19316590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).