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

C27H44Cl3N3OS — CID 4194338

IUPACN-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C27H44Cl3N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(34)32-25(27(28,29)30)33-26(35)31-23-20-17-16-18-21-23/h16-18,20-21,25H,2-15,19,22H2,1H3,(H,32,34)(H2,31,33,35)
InChIKeyUBRMKNZZSWNKHJ-UHFFFAOYSA-N
MW565.10 g/mol
LogP9.05
Rot. Bonds19

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

N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide (PubChem CID 4194338) has the molecular formula C27H44Cl3N3OS and a molecular weight of 565.10 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide
PubChem CID4194338
Molecular FormulaC27H44Cl3N3OS
Molecular Weight565.10 g/mol
Exact Mass563.23
IUPAC NameN-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide
SMILESCCCCCCCCCCCCCCCCCC(=O)NC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C27H44Cl3N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(34)32-25(27(28,29)30)33-26(35)31-23-20-17-16-18-21-23/h16-18,20-21,25H,2-15,19,22H2,1H3,(H,32,34)(H2,31,33,35)
InChIKeyUBRMKNZZSWNKHJ-UHFFFAOYSA-N
XLogP9.05
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.10
LogP ≤ 59.05
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-(phenylcarbamothioylamino)ethyl]hexadecanamide
CID 98131982
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-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide?
The IUPAC name of N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide (CID 4194338) is N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide?
The canonical SMILES for N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NC(NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide?
The InChIKey is UBRMKNZZSWNKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44Cl3N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-24(34)32-25(27(28,29)30)33-26(35)31-23-20-17-16-18-21-23/h16-18,20-21,25H,2-15,19,22H2,1H3,(H,32,34)(H2,31,33,35).
What are the key properties of N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide?
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide has a molecular weight of 565.10 g/mol, XLogP of 9.05, 19 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide is sourced from PubChem (CID 4194338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).