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

C18H18N4O3S — CID 2206983

IUPACN-[4-[(propanoylcarbamothioylamino)carbamoyl]phenyl]benzamide
SMILESCCC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H18N4O3S/c1-2-15(23)20-18(26)22-21-17(25)13-8-10-14(11-9-13)19-16(24)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,19,24)(H,21,25)(H2,20,22,23,26)
InChIKeyAFQJVLBRKJBEEY-UHFFFAOYSA-N
MW370.43 g/mol
LogP1.98
Rot. Bonds4

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

N-[4-[(propanoylcarbamothioylamino)carbamoyl]phenyl]benzamide (PubChem CID 2206983) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is N-[4-[(propanoylcarbamothioylamino)carbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[(propanoylcarbamothioylamino)carbamoyl]phenyl]benzamide
PubChem CID2206983
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC NameN-[4-[(propanoylcarbamothioylamino)carbamoyl]phenyl]benzamide
SMILESCCC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C18H18N4O3S/c1-2-15(23)20-18(26)22-21-17(25)13-8-10-14(11-9-13)19-16(24)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,19,24)(H,21,25)(H2,20,22,23,26)
InChIKeyAFQJVLBRKJBEEY-UHFFFAOYSA-N
XLogP1.98
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(((4-Methylphenyl)amino)thioxomethyl)benzamide
CID 2787704
1-Benzoyl-4-phenyl-3-thiosemicarbazide
CID 735919
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CID 786688
N-(4-{[2-(3-methylbenzoyl)hydrazino]carbonyl}phenyl)acetamide
CID 815559
2,2-dimethyl-N-{4-[N-(phenylcarbonylamino)carbamoyl]phenyl}propanamide
CID 815570
2,2-Dimethyl-N-{4-[N'-(3-methyl-benzoyl)-hydrazinocarbonyl]-phenyl}-propionamide
CID 1100700
1-[(4-Acetylphenyl)carbamothioylamino]-3-cyclohexylurea
CID 2422711
4-[2-(anilinocarbonothioyl)hydrazino]-N-(2,4-dimethylphenyl)-4-oxobutanamide
CID 3140676
N1-(3-methylphenyl)-2-(3-nitrobenzoyl)hydrazine-1-carbothioamide
CID 3792871
2-cyano-N-[4-[(cyclohexylcarbamothioylamino)carbamoyl]phenyl]acetamide
CID 4845630
2-(4-(tert-Butyl)benzoyl)-N-phenylhydrazinecarbothioamide
CID 716888
N-phenyl-2-(phenylacetyl)hydrazinecarbothioamide
CID 722757

Frequently Asked Questions

What is the IUPAC name of N-[4-[(propanoylcarbamothioylamino)carbamoyl]phenyl]benzamide?
The IUPAC name of N-[4-[(propanoylcarbamothioylamino)carbamoyl]phenyl]benzamide (CID 2206983) is N-[4-[(propanoylcarbamothioylamino)carbamoyl]phenyl]benzamide.
What is the SMILES notation for N-[4-[(propanoylcarbamothioylamino)carbamoyl]phenyl]benzamide?
The canonical SMILES for N-[4-[(propanoylcarbamothioylamino)carbamoyl]phenyl]benzamide is CCC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[4-[(propanoylcarbamothioylamino)carbamoyl]phenyl]benzamide?
The InChIKey is AFQJVLBRKJBEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-2-15(23)20-18(26)22-21-17(25)13-8-10-14(11-9-13)19-16(24)12-6-4-3-5-7-12/h3-11H,2H2,1H3,(H,19,24)(H,21,25)(H2,20,22,23,26).
What are the key properties of N-[4-[(propanoylcarbamothioylamino)carbamoyl]phenyl]benzamide?
N-[4-[(propanoylcarbamothioylamino)carbamoyl]phenyl]benzamide has a molecular weight of 370.43 g/mol, XLogP of 1.98, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(propanoylcarbamothioylamino)carbamoyl]phenyl]benzamide is sourced from PubChem (CID 2206983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).