N-[[benzylcarbamothioyl(methyl)amino]carbamothioyl]benzamide

C17H18N4OS2 — CID 14221143

IUPACN-[[benzylcarbamothioyl(methyl)amino]carbamothioyl]benzamide
SMILESCN(NC(=S)NC(=O)c1ccccc1)C(=S)NCc1ccccc1
InChIInChI=1S/C17H18N4OS2/c1-21(17(24)18-12-13-8-4-2-5-9-13)20-16(23)19-15(22)14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,18,24)(H2,19,20,22,23)
InChIKeySMNZWMPHIWUTKG-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.21
Rot. Bonds3

About N-[[benzylcarbamothioyl(methyl)amino]carbamothioyl]benzamide

N-[[benzylcarbamothioyl(methyl)amino]carbamothioyl]benzamide (PubChem CID 14221143) has the molecular formula C17H18N4OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is N-[[benzylcarbamothioyl(methyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[benzylcarbamothioyl(methyl)amino]carbamothioyl]benzamide
PubChem CID14221143
Molecular FormulaC17H18N4OS2
Molecular Weight358.49 g/mol
Exact Mass358.09
IUPAC NameN-[[benzylcarbamothioyl(methyl)amino]carbamothioyl]benzamide
SMILESCN(NC(=S)NC(=O)c1ccccc1)C(=S)NCc1ccccc1
InChIInChI=1S/C17H18N4OS2/c1-21(17(24)18-12-13-8-4-2-5-9-13)20-16(23)19-15(22)14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,18,24)(H2,19,20,22,23)
InChIKeySMNZWMPHIWUTKG-UHFFFAOYSA-N
XLogP2.21
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.21
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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Related Compounds

N-[[methyl(2-methylprop-2-enylcarbamothioyl)amino]carbamothioyl]benzamide
CID 10064747
N-(benzylcarbamothioyl)benzamide
CID 700976
3-benzyl-1-[(3,4-dimethylbenzoyl)amino]-1-methylthiourea
CID 7979047
N-(benzylcarbamothioyl)-4-methoxybenzamide
CID 920618
N-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide
CID 2467344
2-(benzoylcarbamothioylamino)-N-benzylbenzamide
CID 4930615
N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide
CID 142756981
N-(benzylcarbamothioyl)-4-(2-methoxyethoxy)benzamide
CID 17353739
3-benzyl-1-[[2-(4-ethylphenoxy)acetyl]amino]-1-methylthiourea
CID 7978947
N-[1-(benzylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide
CID 739165
N-(benzoylcarbamothioyl)benzamide;ethene
CID 157078951
1,3-dibenzyl-1-methylthiourea
CID 3811555

Frequently Asked Questions

What is the IUPAC name of N-[[benzylcarbamothioyl(methyl)amino]carbamothioyl]benzamide?
The IUPAC name of N-[[benzylcarbamothioyl(methyl)amino]carbamothioyl]benzamide (CID 14221143) is N-[[benzylcarbamothioyl(methyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for N-[[benzylcarbamothioyl(methyl)amino]carbamothioyl]benzamide?
The canonical SMILES for N-[[benzylcarbamothioyl(methyl)amino]carbamothioyl]benzamide is CN(NC(=S)NC(=O)c1ccccc1)C(=S)NCc1ccccc1.
What is the InChIKey of N-[[benzylcarbamothioyl(methyl)amino]carbamothioyl]benzamide?
The InChIKey is SMNZWMPHIWUTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS2/c1-21(17(24)18-12-13-8-4-2-5-9-13)20-16(23)19-15(22)14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,18,24)(H2,19,20,22,23).
What are the key properties of N-[[benzylcarbamothioyl(methyl)amino]carbamothioyl]benzamide?
N-[[benzylcarbamothioyl(methyl)amino]carbamothioyl]benzamide has a molecular weight of 358.49 g/mol, XLogP of 2.21, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[benzylcarbamothioyl(methyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 14221143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).