N-[(hexanoylamino)carbamothioyl]-4-nitrobenzamide

C14H18N4O4S — CID 3138341

IUPACN-[(hexanoylamino)carbamothioyl]-4-nitrobenzamide
SMILESCCCCCC(=O)NNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N4O4S/c1-2-3-4-5-12(19)16-17-14(23)15-13(20)10-6-8-11(9-7-10)18(21)22/h6-9H,2-5H2,1H3,(H,16,19)(H2,15,17,20,23)
InChIKeyWQIZNQLISNFRNE-UHFFFAOYSA-N
MW338.39 g/mol
LogP1.81
Rot. Bonds6

About N-[(hexanoylamino)carbamothioyl]-4-nitrobenzamide

N-[(hexanoylamino)carbamothioyl]-4-nitrobenzamide (PubChem CID 3138341) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is N-[(hexanoylamino)carbamothioyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(hexanoylamino)carbamothioyl]-4-nitrobenzamide
PubChem CID3138341
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC NameN-[(hexanoylamino)carbamothioyl]-4-nitrobenzamide
SMILESCCCCCC(=O)NNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N4O4S/c1-2-3-4-5-12(19)16-17-14(23)15-13(20)10-6-8-11(9-7-10)18(21)22/h6-9H,2-5H2,1H3,(H,16,19)(H2,15,17,20,23)
InChIKeyWQIZNQLISNFRNE-UHFFFAOYSA-N
XLogP1.81
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

BENZOIC ACID, p-NITRO-, ACETYLHYDRAZIDE
CID 3332418
4-Methyl-N-[N'-(3-nitro-benzoyl)-hydrazinocarbothioyl]-benzamide
CID 3138334
1-Benzyl-3-[(3-nitrobenzoyl)amino]thiourea
CID 3135471
N1-(3-methylphenyl)-2-(3-nitrobenzoyl)hydrazine-1-carbothioamide
CID 3792871
3-Nitrobenzoic acid 2-[[(4-fluorophenyl)amino]thioxomethyl]hydrazide
CID 4554856
N-({[(3-nitrophenyl)carbonylamino]amino}thioxomethyl)benzamide
CID 3132894
4-Bromo-N-[N'-(4-nitro-benzoyl)-hydrazinocarbothioyl]-benzamide
CID 3132901
2-{[4-(dimethylamino)phenyl]carbonyl}-N-methylhydrazinecarbothioamide
CID 2803323
1-(4-Nitrobenzoyl)semicarbazide
CID 3359712
N-[4-[(propanoylcarbamothioylamino)carbamoyl]phenyl]benzamide
CID 2206983
N-[(diallylamino)carbonothioyl]-4-nitrobenzamide
CID 2219360
N-{[(3-methoxypropyl)amino]carbonothioyl}-4-nitrobenzamide
CID 2247869

Frequently Asked Questions

What is the IUPAC name of N-[(hexanoylamino)carbamothioyl]-4-nitrobenzamide?
The IUPAC name of N-[(hexanoylamino)carbamothioyl]-4-nitrobenzamide (CID 3138341) is N-[(hexanoylamino)carbamothioyl]-4-nitrobenzamide.
What is the SMILES notation for N-[(hexanoylamino)carbamothioyl]-4-nitrobenzamide?
The canonical SMILES for N-[(hexanoylamino)carbamothioyl]-4-nitrobenzamide is CCCCCC(=O)NNC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(hexanoylamino)carbamothioyl]-4-nitrobenzamide?
The InChIKey is WQIZNQLISNFRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-2-3-4-5-12(19)16-17-14(23)15-13(20)10-6-8-11(9-7-10)18(21)22/h6-9H,2-5H2,1H3,(H,16,19)(H2,15,17,20,23).
What are the key properties of N-[(hexanoylamino)carbamothioyl]-4-nitrobenzamide?
N-[(hexanoylamino)carbamothioyl]-4-nitrobenzamide has a molecular weight of 338.39 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(hexanoylamino)carbamothioyl]-4-nitrobenzamide is sourced from PubChem (CID 3138341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).