N-[[4-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]carbamothioyl]propanamide

C25H24N4O2S2 — CID 4634604

IUPACN-[[4-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H24N4O2S2/c1-2-21(30)28-24(32)26-19-13-15-20(16-14-19)27-25(33)29-23(31)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,22H,2H2,1H3,(H2,26,28,30,32)(H2,27,29,31,33)
InChIKeyBMFXJNJXISMLAQ-UHFFFAOYSA-N
MW476.63 g/mol
LogP4.55
Rot. Bonds6

About N-[[4-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]carbamothioyl]propanamide

N-[[4-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]carbamothioyl]propanamide (PubChem CID 4634604) has the molecular formula C25H24N4O2S2 and a molecular weight of 476.63 g/mol. Its IUPAC name is N-[[4-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound NameN-[[4-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]carbamothioyl]propanamide
PubChem CID4634604
Molecular FormulaC25H24N4O2S2
Molecular Weight476.63 g/mol
Exact Mass476.13
IUPAC NameN-[[4-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H24N4O2S2/c1-2-21(30)28-24(32)26-19-13-15-20(16-14-19)27-25(33)29-23(31)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,22H,2H2,1H3,(H2,26,28,30,32)(H2,27,29,31,33)
InChIKeyBMFXJNJXISMLAQ-UHFFFAOYSA-N
XLogP4.55
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-hydroxyphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 4630986
N-[(4-fluorophenyl)carbamothioyl]-2,2-diphenylacetamide
CID 1048111
methyl 4-[(2,2-diphenylacetyl)carbamothioylamino]benzoate
CID 1048113
N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1314274
N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 4940733
2,2-diphenyl-N-[(4-sulfamoylphenyl)carbamothioyl]acetamide
CID 1300022
N-[(3,4-dimethoxyphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 54781270
2-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]propanamide
CID 17099678
N-[(3-acetylphenyl)carbamothioyl]-2,2-diphenylacetamide
CID 1346261
3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide
CID 4635790
2-chloro-5-[(2,2-diphenylacetyl)carbamothioylamino]benzoic acid
CID 1329168
N-[(3-bromophenyl)carbamothioyl]-2,2-diphenylacetamide
CID 17252411

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]carbamothioyl]propanamide?
The IUPAC name of N-[[4-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]carbamothioyl]propanamide (CID 4634604) is N-[[4-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]carbamothioyl]propanamide.
What is the SMILES notation for N-[[4-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]carbamothioyl]propanamide?
The canonical SMILES for N-[[4-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]carbamothioyl]propanamide is CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-[[4-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]carbamothioyl]propanamide?
The InChIKey is BMFXJNJXISMLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S2/c1-2-21(30)28-24(32)26-19-13-15-20(16-14-19)27-25(33)29-23(31)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-16,22H,2H2,1H3,(H2,26,28,30,32)(H2,27,29,31,33).
What are the key properties of N-[[4-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]carbamothioyl]propanamide?
N-[[4-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]carbamothioyl]propanamide has a molecular weight of 476.63 g/mol, XLogP of 4.55, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 4634604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).