N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide

C16H15FN4OS2 — CID 142756981

IUPACN-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide
SMILESO=C(NC(=S)NNC(=S)NCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H15FN4OS2/c17-13-8-6-12(7-9-13)14(22)19-16(24)21-20-15(23)18-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,20,23)(H2,19,21,22,24)
InChIKeyUWEOZXCRRLUDBH-UHFFFAOYSA-N
MW362.46 g/mol
LogP2.01
Rot. Bonds3

About N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide

N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide (PubChem CID 142756981) has the molecular formula C16H15FN4OS2 and a molecular weight of 362.46 g/mol. Its IUPAC name is N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide
PubChem CID142756981
Molecular FormulaC16H15FN4OS2
Molecular Weight362.46 g/mol
Exact Mass362.07
IUPAC NameN-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide
SMILESO=C(NC(=S)NNC(=S)NCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H15FN4OS2/c17-13-8-6-12(7-9-13)14(22)19-16(24)21-20-15(23)18-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,20,23)(H2,19,21,22,24)
InChIKeyUWEOZXCRRLUDBH-UHFFFAOYSA-N
XLogP2.01
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.01
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-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide
CID 2467344
N-(benzylcarbamothioyl)benzamide
CID 700976
N-[1-[2-(benzylcarbamothioyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 18228792
4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933343
N-[(benzylcarbamothioylamino)carbamothioyl]-2-phenylacetamide
CID 14221149
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-fluorobenzamide
CID 3503580
N-(benzylcarbamothioyl)-4-methoxybenzamide
CID 920618
2-(benzoylcarbamothioylamino)-N-benzylbenzamide
CID 4930615
N-benzyl-2-[(4-fluorobenzoyl)amino]benzamide
CID 895615
1-benzyl-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiourea
CID 7977674
4-fluoro-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide
CID 6579165
N-(benzylcarbamothioyl)-4-(2-methoxyethoxy)benzamide
CID 17353739

Frequently Asked Questions

What is the IUPAC name of N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide?
The IUPAC name of N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide (CID 142756981) is N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide.
What is the SMILES notation for N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide?
The canonical SMILES for N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide is O=C(NC(=S)NNC(=S)NCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide?
The InChIKey is UWEOZXCRRLUDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4OS2/c17-13-8-6-12(7-9-13)14(22)19-16(24)21-20-15(23)18-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,20,23)(H2,19,21,22,24).
What are the key properties of N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide?
N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide has a molecular weight of 362.46 g/mol, XLogP of 2.01, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide is sourced from PubChem (CID 142756981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).