S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate

C17H16N4O5S — CID 504506

IUPACS-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate
SMILESC[C@H](NC(=O)c1ccccc1SC(=O)Nc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIInChI=1S/C17H16N4O5S/c1-10(15(18)22)19-16(23)13-4-2-3-5-14(13)27-17(24)20-11-6-8-12(9-7-11)21(25)26/h2-10H,1H3,(H2,18,22)(H,19,23)(H,20,24)/t10-/m0/s1
InChIKeyAPIJEBPPIGPXJG-JTQLQIEISA-N
MW388.41 g/mol
LogP2.52
Rot. Bonds6

About S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate

S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate (PubChem CID 504506) has the molecular formula C17H16N4O5S and a molecular weight of 388.41 g/mol. Its IUPAC name is S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate.

Molecular Properties

Compound NameS-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate
PubChem CID504506
Molecular FormulaC17H16N4O5S
Molecular Weight388.41 g/mol
Exact Mass388.08
IUPAC NameS-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate
SMILESC[C@H](NC(=O)c1ccccc1SC(=O)Nc1ccc([N+](=O)[O-])cc1)C(N)=O
InChIInChI=1S/C17H16N4O5S/c1-10(15(18)22)19-16(23)13-4-2-3-5-14(13)27-17(24)20-11-6-8-12(9-7-11)21(25)26/h2-10H,1H3,(H2,18,22)(H,19,23)(H,20,24)/t10-/m0/s1
InChIKeyAPIJEBPPIGPXJG-JTQLQIEISA-N
XLogP2.52
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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N-(2-acetamidoethyl)-3-nitro-4-phenylsulfanylbenzamide
CID 2450723
(2-Ethylsulfanylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2957946
2-methyl-N-{2-[(4-nitrophenyl)amino]ethyl}benzamide
CID 2960830
N-[1-[(isopropylamino)carbonyl]-2-(3-nitrophenyl)vinyl]benzamide
CID 5339059
N-[2-(4-acetamidoanilino)-2-oxoethyl]-2-(2-cyanophenyl)sulfanyl-N-ethylbenzamide
CID 25163799
S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-fluorophenyl)carbamothioate
CID 44377783

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate?
The IUPAC name of S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate (CID 504506) is S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate.
What is the SMILES notation for S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate?
The canonical SMILES for S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate is C[C@H](NC(=O)c1ccccc1SC(=O)Nc1ccc([N+](=O)[O-])cc1)C(N)=O.
What is the InChIKey of S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate?
The InChIKey is APIJEBPPIGPXJG-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16N4O5S/c1-10(15(18)22)19-16(23)13-4-2-3-5-14(13)27-17(24)20-11-6-8-12(9-7-11)21(25)26/h2-10H,1H3,(H2,18,22)(H,19,23)(H,20,24)/t10-/m0/s1.
What are the key properties of S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate?
S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate has a molecular weight of 388.41 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]phenyl] N-(4-nitrophenyl)carbamothioate is sourced from PubChem (CID 504506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).