N-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide

C16H16N4O4S — CID 46518680

IUPACN-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(NC(N)=O)cc1
InChIInChI=1S/C16H16N4O4S/c1-10(25-14-8-6-13(7-9-14)20(23)24)15(21)18-11-2-4-12(5-3-11)19-16(17)22/h2-10H,1H3,(H,18,21)(H3,17,19,22)
InChIKeyGRQLEWZKMYZFCJ-UHFFFAOYSA-N
MW360.40 g/mol
LogP3.20
Rot. Bonds6

About N-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide

N-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 46518680) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is N-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID46518680
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC NameN-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide
SMILESCC(Sc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(NC(N)=O)cc1
InChIInChI=1S/C16H16N4O4S/c1-10(25-14-8-6-13(7-9-14)20(23)24)15(21)18-11-2-4-12(5-3-11)19-16(17)22/h2-10H,1H3,(H,18,21)(H3,17,19,22)
InChIKeyGRQLEWZKMYZFCJ-UHFFFAOYSA-N
XLogP3.20
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 53.20
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'}

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Related Compounds

(2S)-2-(4-methylphenyl)sulfanyl-N-(4-nitrophenyl)propanamide
CID 7375379
2-(4-nitrophenyl)sulfanyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 46553499
4-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096034
2-[[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 92759160
(Z)-2-methyl-4-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 93136982
(Z)-2-methyl-4-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19059445
4-methoxy-N-[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 22782674
(2S)-N-[2-(4-nitroanilino)ethyl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 9308962
8-[[4-[1-(4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786474
N-[4-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 22780324
2,2-dimethyl-3-[2-(4-nitrophenyl)sulfanylpropanoylamino]propanamide
CID 60557749
N-(2-acetamidoethyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 46653051

Frequently Asked Questions

What is the IUPAC name of N-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of N-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide (CID 46518680) is N-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for N-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for N-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide is CC(Sc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(NC(N)=O)cc1.
What is the InChIKey of N-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is GRQLEWZKMYZFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c1-10(25-14-8-6-13(7-9-14)20(23)24)15(21)18-11-2-4-12(5-3-11)19-16(17)22/h2-10H,1H3,(H,18,21)(H3,17,19,22).
What are the key properties of N-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide?
N-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 360.40 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(carbamoylamino)phenyl]-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 46518680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).