(2R)-N-(3,4-dimethylphenyl)-2-[(2-methoxy-5-nitrophenyl)carbamothioylamino]-2-phenylacetamide

C24H24N4O4S — CID 10027451

IUPAC(2R)-N-(3,4-dimethylphenyl)-2-[(2-methoxy-5-nitrophenyl)carbamothioylamino]-2-phenylacetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)N[C@@H](C(=O)Nc1ccc(C)c(C)c1)c1ccccc1
InChIInChI=1S/C24H24N4O4S/c1-15-9-10-18(13-16(15)2)25-23(29)22(17-7-5-4-6-8-17)27-24(33)26-20-14-19(28(30)31)11-12-21(20)32-3/h4-14,22H,1-3H3,(H,25,29)(H2,26,27,33)/t22-/m1/s1
InChIKeyKZFFAMIHDQSRCD-JOCHJYFZSA-N
MW464.55 g/mol
LogP4.89
Rot. Bonds7

About (2R)-N-(3,4-dimethylphenyl)-2-[(2-methoxy-5-nitrophenyl)carbamothioylamino]-2-phenylacetamide

(2R)-N-(3,4-dimethylphenyl)-2-[(2-methoxy-5-nitrophenyl)carbamothioylamino]-2-phenylacetamide (PubChem CID 10027451) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is (2R)-N-(3,4-dimethylphenyl)-2-[(2-methoxy-5-nitrophenyl)carbamothioylamino]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-N-(3,4-dimethylphenyl)-2-[(2-methoxy-5-nitrophenyl)carbamothioylamino]-2-phenylacetamide
PubChem CID10027451
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Name(2R)-N-(3,4-dimethylphenyl)-2-[(2-methoxy-5-nitrophenyl)carbamothioylamino]-2-phenylacetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)N[C@@H](C(=O)Nc1ccc(C)c(C)c1)c1ccccc1
InChIInChI=1S/C24H24N4O4S/c1-15-9-10-18(13-16(15)2)25-23(29)22(17-7-5-4-6-8-17)27-24(33)26-20-14-19(28(30)31)11-12-21(20)32-3/h4-14,22H,1-3H3,(H,25,29)(H2,26,27,33)/t22-/m1/s1
InChIKeyKZFFAMIHDQSRCD-JOCHJYFZSA-N
XLogP4.89
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 54.89
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

(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
N-[(1R)-2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide
CID 1070692
(2R)-N-(2-methoxy-5-methylphenyl)-2-(3-nitroanilino)-2-phenylacetamide
CID 9345509
2-(benzhydrylamino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9101632
2-chloro-N-[2,2,2-trichloro-1-[(2-methoxy-5-nitrophenyl)carbamothioylamino]ethyl]benzamide
CID 3628411
1-(2-methoxy-5-nitrophenyl)-3-[2,2,2-trichloro-1-[(2-nitrophenyl)sulfanylamino]ethyl]thiourea
CID 3728853
(3R)-5-(3,4-dimethylphenyl)-N-(2-methoxy-5-nitrophenyl)-4-oxo-3-phenylpentanamide
CID 159611555
(3R)-N-(2-methoxy-5-nitrophenyl)-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 1307684
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 1293209
(2S)-2-[(4-nitrophenyl)carbamothioylamino]-2-phenylacetic acid
CID 175604373
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7265744
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7265743

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3,4-dimethylphenyl)-2-[(2-methoxy-5-nitrophenyl)carbamothioylamino]-2-phenylacetamide?
The IUPAC name of (2R)-N-(3,4-dimethylphenyl)-2-[(2-methoxy-5-nitrophenyl)carbamothioylamino]-2-phenylacetamide (CID 10027451) is (2R)-N-(3,4-dimethylphenyl)-2-[(2-methoxy-5-nitrophenyl)carbamothioylamino]-2-phenylacetamide.
What is the SMILES notation for (2R)-N-(3,4-dimethylphenyl)-2-[(2-methoxy-5-nitrophenyl)carbamothioylamino]-2-phenylacetamide?
The canonical SMILES for (2R)-N-(3,4-dimethylphenyl)-2-[(2-methoxy-5-nitrophenyl)carbamothioylamino]-2-phenylacetamide is COc1ccc([N+](=O)[O-])cc1NC(=S)N[C@@H](C(=O)Nc1ccc(C)c(C)c1)c1ccccc1.
What is the InChIKey of (2R)-N-(3,4-dimethylphenyl)-2-[(2-methoxy-5-nitrophenyl)carbamothioylamino]-2-phenylacetamide?
The InChIKey is KZFFAMIHDQSRCD-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-15-9-10-18(13-16(15)2)25-23(29)22(17-7-5-4-6-8-17)27-24(33)26-20-14-19(28(30)31)11-12-21(20)32-3/h4-14,22H,1-3H3,(H,25,29)(H2,26,27,33)/t22-/m1/s1.
What are the key properties of (2R)-N-(3,4-dimethylphenyl)-2-[(2-methoxy-5-nitrophenyl)carbamothioylamino]-2-phenylacetamide?
(2R)-N-(3,4-dimethylphenyl)-2-[(2-methoxy-5-nitrophenyl)carbamothioylamino]-2-phenylacetamide has a molecular weight of 464.55 g/mol, XLogP of 4.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3,4-dimethylphenyl)-2-[(2-methoxy-5-nitrophenyl)carbamothioylamino]-2-phenylacetamide is sourced from PubChem (CID 10027451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).