3-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]butanamide

C14H17Cl3N4O3S — CID 7060107

IUPAC3-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]butanamide
SMILESCC(C)CC(=O)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H17Cl3N4O3S/c1-8(2)7-11(22)19-12(14(15,16)17)20-13(25)18-9-3-5-10(6-4-9)21(23)24/h3-6,8,12H,7H2,1-2H3,(H,19,22)(H2,18,20,25)/t12-/m1/s1
InChIKeyMSPDJEAUQDFYKH-GFCCVEGCSA-N
MW427.74 g/mol
LogP3.74
Rot. Bonds6

About 3-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]butanamide

3-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]butanamide (PubChem CID 7060107) has the molecular formula C14H17Cl3N4O3S and a molecular weight of 427.74 g/mol. Its IUPAC name is 3-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]butanamide
PubChem CID7060107
Molecular FormulaC14H17Cl3N4O3S
Molecular Weight427.74 g/mol
Exact Mass426.01
IUPAC Name3-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]butanamide
SMILESCC(C)CC(=O)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H17Cl3N4O3S/c1-8(2)7-11(22)19-12(14(15,16)17)20-13(25)18-9-3-5-10(6-4-9)21(23)24/h3-6,8,12H,7H2,1-2H3,(H,19,22)(H2,18,20,25)/t12-/m1/s1
InChIKeyMSPDJEAUQDFYKH-GFCCVEGCSA-N
XLogP3.74
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.74
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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

N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 2830625
3-methyl-N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]butanamide
CID 3091285
2,2-diphenyl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 2830341
4-fluoro-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]benzamide
CID 5056899
3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoate
CID 2260022
3-[[(1S)-2,2,2-trichloro-1-(3-methylbutanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 2260023
N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2830638
3-methyl-N-[(1R)-2,2,2-trichloro-1-(3-nitroanilino)ethyl]butanamide
CID 2302536
3-methyl-N-[4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]butanamide
CID 17194349
2-methyl-N-[(1R)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]propanamide
CID 7024840
2-chloro-N-[2,2,2-trichloro-1-[(4-ethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 3626898
N-[(1S)-2,2,2-trichloro-1-[(3-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 1070702

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]butanamide?
The IUPAC name of 3-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]butanamide (CID 7060107) is 3-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]butanamide.
What is the SMILES notation for 3-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]butanamide?
The canonical SMILES for 3-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]butanamide is CC(C)CC(=O)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 3-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]butanamide?
The InChIKey is MSPDJEAUQDFYKH-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17Cl3N4O3S/c1-8(2)7-11(22)19-12(14(15,16)17)20-13(25)18-9-3-5-10(6-4-9)21(23)24/h3-6,8,12H,7H2,1-2H3,(H,19,22)(H2,18,20,25)/t12-/m1/s1.
What are the key properties of 3-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]butanamide?
3-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]butanamide has a molecular weight of 427.74 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1R)-2,2,2-trichloro-1-[(4-nitrophenyl)carbamothioylamino]ethyl]butanamide is sourced from PubChem (CID 7060107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).