N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide

C25H40Cl3N3OS — CID 98131982

IUPACN-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C25H40Cl3N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(32)30-23(25(26,27)28)31-24(33)29-21-18-15-14-16-19-21/h14-16,18-19,23H,2-13,17,20H2,1H3,(H,30,32)(H2,29,31,33)/t23-/m1/s1
InChIKeyQWKSOANVVPEDQJ-HSZRJFAPSA-N
MW537.04 g/mol
LogP8.27
Rot. Bonds17

About N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide

N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide (PubChem CID 98131982) has the molecular formula C25H40Cl3N3OS and a molecular weight of 537.04 g/mol. Its IUPAC name is N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide.

Molecular Properties

Compound NameN-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide
PubChem CID98131982
Molecular FormulaC25H40Cl3N3OS
Molecular Weight537.04 g/mol
Exact Mass535.20
IUPAC NameN-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C25H40Cl3N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(32)30-23(25(26,27)28)31-24(33)29-21-18-15-14-16-19-21/h14-16,18-19,23H,2-13,17,20H2,1H3,(H,30,32)(H2,29,31,33)/t23-/m1/s1
InChIKeyQWKSOANVVPEDQJ-HSZRJFAPSA-N
XLogP8.27
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.04
LogP ≤ 58.27
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-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide
CID 4194338
4-[[2,2,2-trichloro-1-(hexanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 3093407
N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide
CID 4090269
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide
CID 98160970
3-[[2,2,2-trichloro-1-(decanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 3507549
N-[(1S)-2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]hexadecanamide
CID 99692880
N-[(1R)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]octanamide
CID 98123378
N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]hexanamide
CID 2252609
methyl 4-[[2,2,2-trichloro-1-(tetradecanoylamino)ethyl]carbamothioylamino]benzoate
CID 4140618
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]pentanamide
CID 40518174
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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide?
The IUPAC name of N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide (CID 98131982) is N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide.
What is the SMILES notation for N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide?
The canonical SMILES for N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide?
The InChIKey is QWKSOANVVPEDQJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H40Cl3N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-22(32)30-23(25(26,27)28)31-24(33)29-21-18-15-14-16-19-21/h14-16,18-19,23H,2-13,17,20H2,1H3,(H,30,32)(H2,29,31,33)/t23-/m1/s1.
What are the key properties of N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide?
N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide has a molecular weight of 537.04 g/mol, XLogP of 8.27, 17 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-(phenylcarbamothioylamino)ethyl]hexadecanamide is sourced from PubChem (CID 98131982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).