N-[(benzylcarbamothioylamino)carbamothioyl]-2-phenylacetamide

C17H18N4OS2 — CID 14221149

IUPACN-[(benzylcarbamothioylamino)carbamothioyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(=S)NNC(=S)NCc1ccccc1
InChIInChI=1S/C17H18N4OS2/c22-15(11-13-7-3-1-4-8-13)19-17(24)21-20-16(23)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,18,20,23)(H2,19,21,22,24)
InChIKeyGDFUYSIMBQPEPN-UHFFFAOYSA-N
MW358.49 g/mol
LogP1.80
Rot. Bonds4

About N-[(benzylcarbamothioylamino)carbamothioyl]-2-phenylacetamide

N-[(benzylcarbamothioylamino)carbamothioyl]-2-phenylacetamide (PubChem CID 14221149) has the molecular formula C17H18N4OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is N-[(benzylcarbamothioylamino)carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(benzylcarbamothioylamino)carbamothioyl]-2-phenylacetamide
PubChem CID14221149
Molecular FormulaC17H18N4OS2
Molecular Weight358.49 g/mol
Exact Mass358.09
IUPAC NameN-[(benzylcarbamothioylamino)carbamothioyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(=S)NNC(=S)NCc1ccccc1
InChIInChI=1S/C17H18N4OS2/c22-15(11-13-7-3-1-4-8-13)19-17(24)21-20-16(23)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,18,20,23)(H2,19,21,22,24)
InChIKeyGDFUYSIMBQPEPN-UHFFFAOYSA-N
XLogP1.80
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.80
H-Bond Donors ≤ 54
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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Related Compounds

N-(benzylcarbamothioyl)-2-naphthalen-1-ylacetamide
CID 920719
N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide
CID 142756981
N-benzyl-4-oxo-4-[2-(3-phenylpropanoylcarbamothioyl)hydrazinyl]butanamide
CID 5089637
N-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide
CID 2467344
N-[2-[2-(benzylcarbamothioyl)hydrazinyl]-2-oxoethyl]furan-2-carboxamide
CID 7977704
1-benzyl-3-(hexanoylamino)thiourea
CID 40511757
N-(benzylcarbamothioyl)benzamide
CID 700976
N-[(4-hydroxyphenyl)carbamothioyl]-2-phenylacetamide
CID 916513
1-benzyl-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]thiourea
CID 18271886
N-[2-[2-(benzylcarbamothioyl)hydrazinyl]-2-oxoethyl]-2-phenoxyacetamide
CID 7977720
N-[(3-ethoxypropanoylamino)carbamothioyl]-2-phenylacetamide
CID 17358006
1-benzyl-3-(1-phenylethenylamino)thiourea
CID 2143471

Frequently Asked Questions

What is the IUPAC name of N-[(benzylcarbamothioylamino)carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[(benzylcarbamothioylamino)carbamothioyl]-2-phenylacetamide (CID 14221149) is N-[(benzylcarbamothioylamino)carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[(benzylcarbamothioylamino)carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[(benzylcarbamothioylamino)carbamothioyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(=S)NNC(=S)NCc1ccccc1.
What is the InChIKey of N-[(benzylcarbamothioylamino)carbamothioyl]-2-phenylacetamide?
The InChIKey is GDFUYSIMBQPEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS2/c22-15(11-13-7-3-1-4-8-13)19-17(24)21-20-16(23)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,18,20,23)(H2,19,21,22,24).
What are the key properties of N-[(benzylcarbamothioylamino)carbamothioyl]-2-phenylacetamide?
N-[(benzylcarbamothioylamino)carbamothioyl]-2-phenylacetamide has a molecular weight of 358.49 g/mol, XLogP of 1.80, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(benzylcarbamothioylamino)carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 14221149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).