N-[[(4-nitrobenzoyl)amino]carbamothioyl]butanamide

C12H14N4O4S — CID 3138331

IUPACN-[[(4-nitrobenzoyl)amino]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N4O4S/c1-2-3-10(17)13-12(21)15-14-11(18)8-4-6-9(7-5-8)16(19)20/h4-7H,2-3H2,1H3,(H,14,18)(H2,13,15,17,21)
InChIKeyXUTAVUWREPBSFD-UHFFFAOYSA-N
MW310.34 g/mol
LogP1.03
Rot. Bonds4

About N-[[(4-nitrobenzoyl)amino]carbamothioyl]butanamide

N-[[(4-nitrobenzoyl)amino]carbamothioyl]butanamide (PubChem CID 3138331) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is N-[[(4-nitrobenzoyl)amino]carbamothioyl]butanamide.

Molecular Properties

Compound NameN-[[(4-nitrobenzoyl)amino]carbamothioyl]butanamide
PubChem CID3138331
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC NameN-[[(4-nitrobenzoyl)amino]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H14N4O4S/c1-2-3-10(17)13-12(21)15-14-11(18)8-4-6-9(7-5-8)16(19)20/h4-7H,2-3H2,1H3,(H,14,18)(H2,13,15,17,21)
InChIKeyXUTAVUWREPBSFD-UHFFFAOYSA-N
XLogP1.03
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.03
H-Bond Donors ≤ 53
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

1,2-Bis(4-nitrobenzoyl)hydrazine
CID 3373596
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
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-[[(4-nitrobenzoyl)amino]carbamothioyl]butanamide?
The IUPAC name of N-[[(4-nitrobenzoyl)amino]carbamothioyl]butanamide (CID 3138331) is N-[[(4-nitrobenzoyl)amino]carbamothioyl]butanamide.
What is the SMILES notation for N-[[(4-nitrobenzoyl)amino]carbamothioyl]butanamide?
The canonical SMILES for N-[[(4-nitrobenzoyl)amino]carbamothioyl]butanamide is CCCC(=O)NC(=S)NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[[(4-nitrobenzoyl)amino]carbamothioyl]butanamide?
The InChIKey is XUTAVUWREPBSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-2-3-10(17)13-12(21)15-14-11(18)8-4-6-9(7-5-8)16(19)20/h4-7H,2-3H2,1H3,(H,14,18)(H2,13,15,17,21).
What are the key properties of N-[[(4-nitrobenzoyl)amino]carbamothioyl]butanamide?
N-[[(4-nitrobenzoyl)amino]carbamothioyl]butanamide has a molecular weight of 310.34 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-nitrobenzoyl)amino]carbamothioyl]butanamide is sourced from PubChem (CID 3138331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).