N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide

C19H28Cl3N3OS — CID 98160970

IUPACN-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide
SMILESCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H28Cl3N3OS/c1-3-4-5-6-7-8-9-16(26)24-17(19(20,21)22)25-18(27)23-15-12-10-14(2)11-13-15/h10-13,17H,3-9H2,1-2H3,(H,24,26)(H2,23,25,27)/t17-/m1/s1
InChIKeyRXESSKGQYMVTTR-QGZVFWFLSA-N
MW452.88 g/mol
LogP5.84
Rot. Bonds10

About N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide

N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide (PubChem CID 98160970) has the molecular formula C19H28Cl3N3OS and a molecular weight of 452.88 g/mol. Its IUPAC name is N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide.

Molecular Properties

Compound NameN-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide
PubChem CID98160970
Molecular FormulaC19H28Cl3N3OS
Molecular Weight452.88 g/mol
Exact Mass451.10
IUPAC NameN-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide
SMILESCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C19H28Cl3N3OS/c1-3-4-5-6-7-8-9-16(26)24-17(19(20,21)22)25-18(27)23-15-12-10-14(2)11-13-15/h10-13,17H,3-9H2,1-2H3,(H,24,26)(H2,23,25,27)/t17-/m1/s1
InChIKeyRXESSKGQYMVTTR-QGZVFWFLSA-N
XLogP5.84
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.88
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518174
N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide
CID 4090269
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide
CID 4194338
N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide
CID 98131982
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]butanamide
CID 2133219
N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]hexadecanamide
CID 99692880
4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 3093407
methyl 4-[[2,2,2-trichloro-1-(tetradecanoylamino)ethyl]carbamothioylamino]benzoate
CID 4140618
N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]hexanamide
CID 2252609
N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]pentadecanamide
CID 4102388
N-[(1R)-2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]heptanamide
CID 92837357
N-[2,2,2-trichloro-1-[(2,5-dimethylphenyl)carbamothioylamino]ethyl]octadecanamide
CID 4606269

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide?
The IUPAC name of N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide (CID 98160970) is N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide.
What is the SMILES notation for N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide?
The canonical SMILES for N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide is CCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccc(C)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide?
The InChIKey is RXESSKGQYMVTTR-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H28Cl3N3OS/c1-3-4-5-6-7-8-9-16(26)24-17(19(20,21)22)25-18(27)23-15-12-10-14(2)11-13-15/h10-13,17H,3-9H2,1-2H3,(H,24,26)(H2,23,25,27)/t17-/m1/s1.
What are the key properties of N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide?
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide has a molecular weight of 452.88 g/mol, XLogP of 5.84, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide is sourced from PubChem (CID 98160970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).