methyl 2-[4-[[(2,2-diphenylacetyl)amino]carbamothioylamino]phenyl]acetate

C24H23N3O3S — CID 3878777

IUPACmethyl 2-[4-[[(2,2-diphenylacetyl)amino]carbamothioylamino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NNC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H23N3O3S/c1-30-21(28)16-17-12-14-20(15-13-17)25-24(31)27-26-23(29)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,22H,16H2,1H3,(H,26,29)(H2,25,27,31)
InChIKeySFWINHNGHJZOLI-UHFFFAOYSA-N
MW433.53 g/mol
LogP3.55
Rot. Bonds6

About methyl 2-[4-[[(2,2-diphenylacetyl)amino]carbamothioylamino]phenyl]acetate

methyl 2-[4-[[(2,2-diphenylacetyl)amino]carbamothioylamino]phenyl]acetate (PubChem CID 3878777) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is methyl 2-[4-[[(2,2-diphenylacetyl)amino]carbamothioylamino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(2,2-diphenylacetyl)amino]carbamothioylamino]phenyl]acetate
PubChem CID3878777
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Namemethyl 2-[4-[[(2,2-diphenylacetyl)amino]carbamothioylamino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NNC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H23N3O3S/c1-30-21(28)16-17-12-14-20(15-13-17)25-24(31)27-26-23(29)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,22H,16H2,1H3,(H,26,29)(H2,25,27,31)
InChIKeySFWINHNGHJZOLI-UHFFFAOYSA-N
XLogP3.55
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,2-diphenylacetyl)amino]-3-(4-ethoxyphenyl)thiourea
CID 40631596
N-[(4-hydroxyphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 4630986
methyl 2-[4-[chloro(phenyl)methyl]phenyl]acetate
CID 10826221
methyl 2-[4-[[(3,5-dimethoxybenzoyl)amino]carbamothioylamino]phenyl]acetate
CID 4014323
N-[[4-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]carbamothioyl]propanamide
CID 4634604
methyl 4-[(2,2-diphenylacetyl)carbamothioylamino]benzoate
CID 1048113
N-[[(2,2-diphenylacetyl)amino]carbamothioyl]-2-methylpropanamide
CID 4923946
1-phenyl-3-[[2-(4-propan-2-yloxyphenyl)acetyl]amino]thiourea
CID 950308
N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]phenyl]-2,2-diphenylacetamide
CID 39231113
1-[(2,2-diphenylacetyl)amino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9478452
N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 4940733
methyl 2-[4-(phenoxycarbonylamino)phenyl]acetate
CID 10957066

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(2,2-diphenylacetyl)amino]carbamothioylamino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[(2,2-diphenylacetyl)amino]carbamothioylamino]phenyl]acetate (CID 3878777) is methyl 2-[4-[[(2,2-diphenylacetyl)amino]carbamothioylamino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[(2,2-diphenylacetyl)amino]carbamothioylamino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[(2,2-diphenylacetyl)amino]carbamothioylamino]phenyl]acetate is COC(=O)Cc1ccc(NC(=S)NNC(=O)C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of methyl 2-[4-[[(2,2-diphenylacetyl)amino]carbamothioylamino]phenyl]acetate?
The InChIKey is SFWINHNGHJZOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-30-21(28)16-17-12-14-20(15-13-17)25-24(31)27-26-23(29)22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,22H,16H2,1H3,(H,26,29)(H2,25,27,31).
What are the key properties of methyl 2-[4-[[(2,2-diphenylacetyl)amino]carbamothioylamino]phenyl]acetate?
methyl 2-[4-[[(2,2-diphenylacetyl)amino]carbamothioylamino]phenyl]acetate has a molecular weight of 433.53 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(2,2-diphenylacetyl)amino]carbamothioylamino]phenyl]acetate is sourced from PubChem (CID 3878777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).