(2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid

C15H13N3O4S — CID 175604373

IUPAC(2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid
SMILESO=C(O)[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C15H13N3O4S/c19-14(20)13(10-4-2-1-3-5-10)17-15(23)16-11-6-8-12(9-7-11)18(21)22/h1-9,13H,(H,19,20)(H2,16,17,23)/t13-/m0/s1
InChIKeyJCDDLWHYFXBHPJ-ZDUSSCGKSA-N
MW331.35 g/mol
LogP2.71
Rot. Bonds5

About (2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid

(2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid (PubChem CID 175604373) has the molecular formula C15H13N3O4S and a molecular weight of 331.35 g/mol. Its IUPAC name is (2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid
PubChem CID175604373
Molecular FormulaC15H13N3O4S
Molecular Weight331.35 g/mol
Exact Mass331.06
IUPAC Name(2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid
SMILESO=C(O)[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIInChI=1S/C15H13N3O4S/c19-14(20)13(10-4-2-1-3-5-10)17-15(23)16-11-6-8-12(9-7-11)18(21)22/h1-9,13H,(H,19,20)(H2,16,17,23)/t13-/m0/s1
InChIKeyJCDDLWHYFXBHPJ-ZDUSSCGKSA-N
XLogP2.71
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[[(E)-4-(4-nitroanilino)-4-oxobut-2-en-2-yl]amino]-2-phenylacetic acid
CID 20513762
2,2-diphenyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 2830341
1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea
CID 8658929
N,N'-bis(4-nitrophenyl)-2-phenylpropanediamide
CID 3396330
N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 2830625
(2S)-2-acetamido-2-(4-nitrophenyl)acetic acid
CID 14037273
1-[(1S,2R)-1-(4-methylpiperazin-1-yl)-1-phenylpropan-2-yl]-3-(4-nitrophenyl)thiourea
CID 7161747
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
dimethyl-[(1S)-2-[(4-nitrophenyl)carbamothioylamino]-1-phenylethyl]azanium
CID 8659697
2-anilino-N-(4-nitrophenyl)-2-sulfanylideneacetamide
CID 17385609
(2R)-2-(3,5-dinitroanilino)-2-phenylacetic acid
CID 14025295
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid (CID 175604373) is (2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid is O=C(O)[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1.
What is the InChIKey of (2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid?
The InChIKey is JCDDLWHYFXBHPJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H13N3O4S/c19-14(20)13(10-4-2-1-3-5-10)17-15(23)16-11-6-8-12(9-7-11)18(21)22/h1-9,13H,(H,19,20)(H2,16,17,23)/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid?
(2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid has a molecular weight of 331.35 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid is sourced from PubChem (CID 175604373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).