N-[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide

C13H17N5O4S — CID 7977380

IUPACN-[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
SMILESCCNC(=S)NNC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N5O4S/c1-2-14-13(23)17-16-11(19)7-8-15-12(20)9-3-5-10(6-4-9)18(21)22/h3-6H,2,7-8H2,1H3,(H,15,20)(H,16,19)(H2,14,17,23)
InChIKeyPUBGZYWHPBTNHV-UHFFFAOYSA-N
MW339.38 g/mol
LogP0.23
Rot. Bonds6

About N-[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide

N-[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide (PubChem CID 7977380) has the molecular formula C13H17N5O4S and a molecular weight of 339.38 g/mol. Its IUPAC name is N-[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
PubChem CID7977380
Molecular FormulaC13H17N5O4S
Molecular Weight339.38 g/mol
Exact Mass339.10
IUPAC NameN-[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
SMILESCCNC(=S)NNC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N5O4S/c1-2-14-13(23)17-16-11(19)7-8-15-12(20)9-3-5-10(6-4-9)18(21)22/h3-6H,2,7-8H2,1H3,(H,15,20)(H,16,19)(H2,14,17,23)
InChIKeyPUBGZYWHPBTNHV-UHFFFAOYSA-N
XLogP0.23
TPSA125.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-(4-chlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 2678141
N-[2-(ethylamino)-2-oxoethyl]-4-nitrobenzamide
CID 9224321
4-nitro-N-[2-(propanoylamino)ethyl]benzamide
CID 4153316
2-[3-[(4-nitrobenzoyl)amino]propanoylamino]acetic acid
CID 119171145
1-[(3,5-dinitrobenzoyl)amino]-3-ethylthiourea
CID 155560704
N-[3-[2-(2,5-dichlorobenzoyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 18229739
2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoic acid
CID 119224934
N-[3-(2-ethylanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2674902
methyl 2-[3-[(4-nitrobenzoyl)amino]propanoylamino]propanoate
CID 52988701
propyl 3-[(4-nitrobenzoyl)amino]propanoate
CID 9265621
N-(2-ethylsulfonylethyl)-4-nitrobenzamide
CID 51108652
N-[3-(4-bromoanilino)-3-oxopropyl]-4-nitrobenzamide
CID 2598747

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide (CID 7977380) is N-[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide is CCNC(=S)NNC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide?
The InChIKey is PUBGZYWHPBTNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4S/c1-2-14-13(23)17-16-11(19)7-8-15-12(20)9-3-5-10(6-4-9)18(21)22/h3-6H,2,7-8H2,1H3,(H,15,20)(H,16,19)(H2,14,17,23).
What are the key properties of N-[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide?
N-[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide has a molecular weight of 339.38 g/mol, XLogP of 0.23, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide is sourced from PubChem (CID 7977380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).