N-(4-butoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide

C26H29N3O3S2 — CID 19316952

IUPACN-(4-butoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
SMILESCCCCOc1ccc(NC(=O)CSc2cccc(NC(=S)Nc3ccccc3OC)c2)cc1
InChIInChI=1S/C26H29N3O3S2/c1-3-4-16-32-21-14-12-19(13-15-21)27-25(30)18-34-22-9-7-8-20(17-22)28-26(33)29-23-10-5-6-11-24(23)31-2/h5-15,17H,3-4,16,18H2,1-2H3,(H,27,30)(H2,28,29,33)
InChIKeyVHWVYXTXBORKQG-UHFFFAOYSA-N
MW495.67 g/mol
LogP6.41
Rot. Bonds11

About N-(4-butoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide

N-(4-butoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide (PubChem CID 19316952) has the molecular formula C26H29N3O3S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
PubChem CID19316952
Molecular FormulaC26H29N3O3S2
Molecular Weight495.67 g/mol
Exact Mass495.17
IUPAC NameN-(4-butoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
SMILESCCCCOc1ccc(NC(=O)CSc2cccc(NC(=S)Nc3ccccc3OC)c2)cc1
InChIInChI=1S/C26H29N3O3S2/c1-3-4-16-32-21-14-12-19(13-15-21)27-25(30)18-34-22-9-7-8-20(17-22)28-26(33)29-23-10-5-6-11-24(23)31-2/h5-15,17H,3-4,16,18H2,1-2H3,(H,27,30)(H2,28,29,33)
InChIKeyVHWVYXTXBORKQG-UHFFFAOYSA-N
XLogP6.41
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316907
N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 18907967
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 19317227
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-methylphenyl)acetamide
CID 19316923
N-(4-ethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316374
N-[3-[2-(4-butoxyanilino)-2-oxoethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903647
N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316662
N-(5-chloro-2-methylphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316911
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2-ethoxyphenyl)acetamide
CID 19317237
N-(3-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316652
N-(5-chloro-2-methoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316382
2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 19318169

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide?
The IUPAC name of N-(4-butoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide (CID 19316952) is N-(4-butoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide.
What is the SMILES notation for N-(4-butoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide?
The canonical SMILES for N-(4-butoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide is CCCCOc1ccc(NC(=O)CSc2cccc(NC(=S)Nc3ccccc3OC)c2)cc1.
What is the InChIKey of N-(4-butoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide?
The InChIKey is VHWVYXTXBORKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S2/c1-3-4-16-32-21-14-12-19(13-15-21)27-25(30)18-34-22-9-7-8-20(17-22)28-26(33)29-23-10-5-6-11-24(23)31-2/h5-15,17H,3-4,16,18H2,1-2H3,(H,27,30)(H2,28,29,33).
What are the key properties of N-(4-butoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide?
N-(4-butoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide has a molecular weight of 495.67 g/mol, XLogP of 6.41, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide is sourced from PubChem (CID 19316952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).