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

C22H21N3O2S2 — CID 19712816

IUPACN-(3-methoxyphenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESCOc1cccc(NC(=O)CSc2ccc(NC(=S)Nc3ccccc3)cc2)c1
InChIInChI=1S/C22H21N3O2S2/c1-27-19-9-5-8-18(14-19)23-21(26)15-29-20-12-10-17(11-13-20)25-22(28)24-16-6-3-2-4-7-16/h2-14H,15H2,1H3,(H,23,26)(H2,24,25,28)
InChIKeyLHWNMBQNRIGOEM-UHFFFAOYSA-N
MW423.56 g/mol
LogP5.23
Rot. Bonds7

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

N-(3-methoxyphenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (PubChem CID 19712816) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
PubChem CID19712816
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC NameN-(3-methoxyphenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
SMILESCOc1cccc(NC(=O)CSc2ccc(NC(=S)Nc3ccccc3)cc2)c1
InChIInChI=1S/C22H21N3O2S2/c1-27-19-9-5-8-18(14-19)23-21(26)15-29-20-12-10-17(11-13-20)25-22(28)24-16-6-3-2-4-7-16/h2-14H,15H2,1H3,(H,23,26)(H2,24,25,28)
InChIKeyLHWNMBQNRIGOEM-UHFFFAOYSA-N
XLogP5.23
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.23
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-(3-methoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316652
(E)-4-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786142
N-(4-fluorophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712820
N-(4-ethoxyphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316374
8-[[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786562
N-(4-iodophenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712821
N-[4-[2-(3,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-methoxybenzamide
CID 22782821
3-methoxy-N-[4-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22777789
N-(4-iodophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316369
4-[[2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 19316379
1-(3-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 1288991
N-(4-chlorophenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19316907

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide (CID 19712816) is N-(3-methoxyphenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is COc1cccc(NC(=O)CSc2ccc(NC(=S)Nc3ccccc3)cc2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
The InChIKey is LHWNMBQNRIGOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c1-27-19-9-5-8-18(14-19)23-21(26)15-29-20-12-10-17(11-13-20)25-22(28)24-16-6-3-2-4-7-16/h2-14H,15H2,1H3,(H,23,26)(H2,24,25,28).
What are the key properties of N-(3-methoxyphenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide?
N-(3-methoxyphenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide has a molecular weight of 423.56 g/mol, XLogP of 5.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide is sourced from PubChem (CID 19712816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).