N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]hexanamide

C16H22ClN3O3S — CID 4954178

IUPACN-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1C
InChIInChI=1S/C16H22ClN3O3S/c1-3-4-5-6-14(21)18-16(24)20-19-15(22)10-23-13-8-7-12(17)9-11(13)2/h7-9H,3-6,10H2,1-2H3,(H,19,22)(H2,18,20,21,24)
InChIKeySNYQVQHYTQCBHC-UHFFFAOYSA-N
MW371.89 g/mol
LogP2.63
Rot. Bonds7

About N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]hexanamide

N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]hexanamide (PubChem CID 4954178) has the molecular formula C16H22ClN3O3S and a molecular weight of 371.89 g/mol. Its IUPAC name is N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]hexanamide.

Molecular Properties

Compound NameN-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]hexanamide
PubChem CID4954178
Molecular FormulaC16H22ClN3O3S
Molecular Weight371.89 g/mol
Exact Mass371.11
IUPAC NameN-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1C
InChIInChI=1S/C16H22ClN3O3S/c1-3-4-5-6-14(21)18-16(24)20-19-15(22)10-23-13-8-7-12(17)9-11(13)2/h7-9H,3-6,10H2,1-2H3,(H,19,22)(H2,18,20,21,24)
InChIKeySNYQVQHYTQCBHC-UHFFFAOYSA-N
XLogP2.63
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954150
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide
CID 17179503
N'-[2-(4-chloro-2-methylphenoxy)acetyl]butanehydrazide
CID 3250924
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954153
2-(4-bromo-2-methylphenoxy)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]acetamide
CID 3494955
2-(4-bromo-2-methylphenoxy)-N-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3491324
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-fluorobenzamide
CID 4950501
5-bromo-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-propoxybenzamide
CID 17352392
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]octanamide
CID 4959024
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-methoxybenzamide
CID 4980742
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-2-iodobenzamide
CID 3526161
(E)-N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6117505

Frequently Asked Questions

What is the IUPAC name of N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]hexanamide?
The IUPAC name of N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]hexanamide (CID 4954178) is N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]hexanamide.
What is the SMILES notation for N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]hexanamide?
The canonical SMILES for N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]hexanamide is CCCCCC(=O)NC(=S)NNC(=O)COc1ccc(Cl)cc1C.
What is the InChIKey of N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]hexanamide?
The InChIKey is SNYQVQHYTQCBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O3S/c1-3-4-5-6-14(21)18-16(24)20-19-15(22)10-23-13-8-7-12(17)9-11(13)2/h7-9H,3-6,10H2,1-2H3,(H,19,22)(H2,18,20,21,24).
What are the key properties of N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]hexanamide?
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]hexanamide has a molecular weight of 371.89 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]hexanamide is sourced from PubChem (CID 4954178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).