N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]pentadecanamide

C24H36Cl5N3OS — CID 4102388

IUPACN-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]pentadecanamide
SMILESCCCCCCCCCCCCCCC(=O)NC(NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C24H36Cl5N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21(33)31-22(24(27,28)29)32-23(34)30-18-15-16-19(25)20(26)17-18/h15-17,22H,2-14H2,1H3,(H,31,33)(H2,30,32,34)
InChIKeyWNOLVXCIXADVNL-UHFFFAOYSA-N
MW591.90 g/mol
LogP9.18
Rot. Bonds16

About N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]pentadecanamide

N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]pentadecanamide (PubChem CID 4102388) has the molecular formula C24H36Cl5N3OS and a molecular weight of 591.90 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]pentadecanamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]pentadecanamide
PubChem CID4102388
Molecular FormulaC24H36Cl5N3OS
Molecular Weight591.90 g/mol
Exact Mass589.10
IUPAC NameN-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]pentadecanamide
SMILESCCCCCCCCCCCCCCC(=O)NC(NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C24H36Cl5N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21(33)31-22(24(27,28)29)32-23(34)30-18-15-16-19(25)20(26)17-18/h15-17,22H,2-14H2,1H3,(H,31,33)(H2,30,32,34)
InChIKeyWNOLVXCIXADVNL-UHFFFAOYSA-N
XLogP9.18
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.90
LogP ≤ 59.18
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-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]heptanamide
CID 92837357
N-[2,2,2-trichloro-1-[(4-chlorophenyl)carbamothioylamino]ethyl]tetradecanamide
CID 4090269
N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]propanamide
CID 2906050
N-[(1R)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]octanamide
CID 98123378
N-[(1R)-2,2,2-trichloro-1-[(4-methylphenyl)carbamothioylamino]ethyl]nonanamide
CID 98160970
N-[(1R)-2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]hexadecanamide
CID 98131982
N-[2,2,2-trichloro-1-(phenylcarbamothioylamino)ethyl]octadecanamide
CID 4194338
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
3-[[2,2,2-trichloro-1-(decanoylamino)ethyl]carbamothioylamino]benzoic acid
CID 3507549
N-[(1S)-2,2,2-trichloro-1-[(3-methylphenyl)carbamothioylamino]ethyl]hexanamide
CID 2252609
N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]decanamide
CID 98130387

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]pentadecanamide?
The IUPAC name of N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]pentadecanamide (CID 4102388) is N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]pentadecanamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]pentadecanamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]pentadecanamide is CCCCCCCCCCCCCCC(=O)NC(NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]pentadecanamide?
The InChIKey is WNOLVXCIXADVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36Cl5N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21(33)31-22(24(27,28)29)32-23(34)30-18-15-16-19(25)20(26)17-18/h15-17,22H,2-14H2,1H3,(H,31,33)(H2,30,32,34).
What are the key properties of N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]pentadecanamide?
N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]pentadecanamide has a molecular weight of 591.90 g/mol, XLogP of 9.18, 16 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-[(3,4-dichlorophenyl)carbamothioylamino]ethyl]pentadecanamide is sourced from PubChem (CID 4102388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).