N-[3-[2-(benzylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide

C18H19ClN4O2S — CID 7977854

IUPACN-[3-[2-(benzylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide
SMILESO=C(CCNC(=O)c1ccc(Cl)cc1)NNC(=S)NCc1ccccc1
InChIInChI=1S/C18H19ClN4O2S/c19-15-8-6-14(7-9-15)17(25)20-11-10-16(24)22-23-18(26)21-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,20,25)(H,22,24)(H2,21,23,26)
InChIKeyDXZJXDLSQMCSTC-UHFFFAOYSA-N
MW390.90 g/mol
LogP2.16
Rot. Bonds6

About N-[3-[2-(benzylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide

N-[3-[2-(benzylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide (PubChem CID 7977854) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is N-[3-[2-(benzylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[3-[2-(benzylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide
PubChem CID7977854
Molecular FormulaC18H19ClN4O2S
Molecular Weight390.90 g/mol
Exact Mass390.09
IUPAC NameN-[3-[2-(benzylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide
SMILESO=C(CCNC(=O)c1ccc(Cl)cc1)NNC(=S)NCc1ccccc1
InChIInChI=1S/C18H19ClN4O2S/c19-15-8-6-14(7-9-15)17(25)20-11-10-16(24)22-23-18(26)21-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,20,25)(H,22,24)(H2,21,23,26)
InChIKeyDXZJXDLSQMCSTC-UHFFFAOYSA-N
XLogP2.16
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 52.16
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

4-chloro-N-[3-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-oxopropyl]benzamide
CID 8942228
4-chloro-N-[3-[2-(2-methylbenzoyl)hydrazinyl]-3-oxopropyl]benzamide
CID 9220953
N-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]furan-2-carboxamide
CID 4805945
1-[3-(benzenesulfonamido)propanoylamino]-3-benzylthiourea
CID 18285302
4-chloro-N-[3-[2-(4-fluorobenzoyl)hydrazinyl]-3-oxopropyl]benzamide
CID 4795367
N-benzyl-4-[2-[4-[[[4-(benzylamino)-4-oxobutanoyl]amino]carbamoyl]benzoyl]hydrazinyl]-4-oxobutanamide
CID 3359263
4-bromo-N-[3-oxo-3-[2-(2-phenylacetyl)hydrazinyl]propyl]benzamide
CID 24637598
1-benzyl-3-(hexanoylamino)thiourea
CID 40511757
N-[3-(benzylamino)-3-oxopropyl]-4-(methoxymethyl)benzamide
CID 60608621
N-[3-(2-benzylanilino)-3-oxopropyl]-4-chlorobenzamide
CID 2568324
N-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide
CID 2467344
N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide
CID 142756981

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(benzylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide?
The IUPAC name of N-[3-[2-(benzylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide (CID 7977854) is N-[3-[2-(benzylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide.
What is the SMILES notation for N-[3-[2-(benzylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide?
The canonical SMILES for N-[3-[2-(benzylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide is O=C(CCNC(=O)c1ccc(Cl)cc1)NNC(=S)NCc1ccccc1.
What is the InChIKey of N-[3-[2-(benzylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide?
The InChIKey is DXZJXDLSQMCSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c19-15-8-6-14(7-9-15)17(25)20-11-10-16(24)22-23-18(26)21-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,20,25)(H,22,24)(H2,21,23,26).
What are the key properties of N-[3-[2-(benzylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide?
N-[3-[2-(benzylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide has a molecular weight of 390.90 g/mol, XLogP of 2.16, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(benzylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide is sourced from PubChem (CID 7977854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).