N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide

C18H18N4O2S2 — CID 1314274

IUPACN-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H18N4O2S2/c1-2-15(23)21-17(25)19-13-8-10-14(11-9-13)20-18(26)22-16(24)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H2,19,21,23,25)(H2,20,22,24,26)
InChIKeyRLWFMLFVYYAAOA-UHFFFAOYSA-N
MW386.50 g/mol
LogP3.04
Rot. Bonds4

About N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide

N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide (PubChem CID 1314274) has the molecular formula C18H18N4O2S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
PubChem CID1314274
Molecular FormulaC18H18N4O2S2
Molecular Weight386.50 g/mol
Exact Mass386.09
IUPAC NameN-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
SMILESCCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H18N4O2S2/c1-2-15(23)21-17(25)19-13-8-10-14(11-9-13)20-18(26)22-16(24)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H2,19,21,23,25)(H2,20,22,24,26)
InChIKeyRLWFMLFVYYAAOA-UHFFFAOYSA-N
XLogP3.04
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.04
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

4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1306540
3-chloro-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 4635057
4-phenylmethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779889
N-[[4-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]carbamothioyl]propanamide
CID 4634604
N-methyl-3-(propanoylcarbamothioylamino)benzamide
CID 17233204
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500
N-[[4-(dimethylamino)phenyl]carbamothioyl]propanamide
CID 823780
3,4-dimethyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 1138855
3,4,5-triethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 2900041
N-(furan-2-ylmethyl)-4-(propanoylcarbamothioylamino)benzamide
CID 28638533
3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide
CID 4635790
N-[(4-cyclopenta-2,4-dien-1-ylphenyl)carbamothioyl]benzamide
CID 102194985

Frequently Asked Questions

What is the IUPAC name of N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide (CID 1314274) is N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide is CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is RLWFMLFVYYAAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S2/c1-2-15(23)21-17(25)19-13-8-10-14(11-9-13)20-18(26)22-16(24)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H2,19,21,23,25)(H2,20,22,24,26).
What are the key properties of N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide?
N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 386.50 g/mol, XLogP of 3.04, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 1314274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).