N-[(pentanoylamino)carbamothioyl]-2,2-diphenylacetamide

C20H23N3O2S — CID 3138386

IUPACN-[(pentanoylamino)carbamothioyl]-2,2-diphenylacetamide
SMILESCCCCC(=O)NNC(=S)NC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H23N3O2S/c1-2-3-14-17(24)22-23-20(26)21-19(25)18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,18H,2-3,14H2,1H3,(H,22,24)(H2,21,23,25,26)
InChIKeyREUQUUIABNKDOM-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.03
Rot. Bonds6

About N-[(pentanoylamino)carbamothioyl]-2,2-diphenylacetamide

N-[(pentanoylamino)carbamothioyl]-2,2-diphenylacetamide (PubChem CID 3138386) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-[(pentanoylamino)carbamothioyl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[(pentanoylamino)carbamothioyl]-2,2-diphenylacetamide
PubChem CID3138386
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC NameN-[(pentanoylamino)carbamothioyl]-2,2-diphenylacetamide
SMILESCCCCC(=O)NNC(=S)NC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H23N3O2S/c1-2-3-14-17(24)22-23-20(26)21-19(25)18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,18H,2-3,14H2,1H3,(H,22,24)(H2,21,23,25,26)
InChIKeyREUQUUIABNKDOM-UHFFFAOYSA-N
XLogP3.03
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N-[(pentanoylamino)carbamothioyl]-2,2-diphenylacetamide?
The IUPAC name of N-[(pentanoylamino)carbamothioyl]-2,2-diphenylacetamide (CID 3138386) is N-[(pentanoylamino)carbamothioyl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[(pentanoylamino)carbamothioyl]-2,2-diphenylacetamide?
The canonical SMILES for N-[(pentanoylamino)carbamothioyl]-2,2-diphenylacetamide is CCCCC(=O)NNC(=S)NC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(pentanoylamino)carbamothioyl]-2,2-diphenylacetamide?
The InChIKey is REUQUUIABNKDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-2-3-14-17(24)22-23-20(26)21-19(25)18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,18H,2-3,14H2,1H3,(H,22,24)(H2,21,23,25,26).
What are the key properties of N-[(pentanoylamino)carbamothioyl]-2,2-diphenylacetamide?
N-[(pentanoylamino)carbamothioyl]-2,2-diphenylacetamide has a molecular weight of 369.49 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(pentanoylamino)carbamothioyl]-2,2-diphenylacetamide is sourced from PubChem (CID 3138386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).