6-[(4-methoxybenzenecarbothioyl)amino]hexanoic acid

C14H19NO3S — CID 5303098

IUPAC6-[(4-methoxybenzenecarbothioyl)amino]hexanoic acid
SMILESCOc1ccc(C(=S)NCCCCCC(=O)O)cc1
InChIInChI=1S/C14H19NO3S/c1-18-12-8-6-11(7-9-12)14(19)15-10-4-2-3-5-13(16)17/h6-9H,2-5,10H2,1H3,(H,15,19)(H,16,17)
InChIKeyLNAZEADDRDXULL-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.61
Rot. Bonds8

About 6-[(4-methoxybenzenecarbothioyl)amino]hexanoic acid

6-[(4-methoxybenzenecarbothioyl)amino]hexanoic acid (PubChem CID 5303098) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 6-[(4-methoxybenzenecarbothioyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(4-methoxybenzenecarbothioyl)amino]hexanoic acid
PubChem CID5303098
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name6-[(4-methoxybenzenecarbothioyl)amino]hexanoic acid
SMILESCOc1ccc(C(=S)NCCCCCC(=O)O)cc1
InChIInChI=1S/C14H19NO3S/c1-18-12-8-6-11(7-9-12)14(19)15-10-4-2-3-5-13(16)17/h6-9H,2-5,10H2,1H3,(H,15,19)(H,16,17)
InChIKeyLNAZEADDRDXULL-UHFFFAOYSA-N
XLogP2.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-[2-(4-methoxyphenyl)butanoylamino]hexanoic acid
CID 120686933
5-[(4-methoxy-2-methylbenzoyl)amino]pentanoic acid
CID 119234134
5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid
CID 62032850
7-[[5-(4-methoxyphenyl)pyridine-3-carbonyl]amino]heptanoic acid
CID 119350793
6-[[2-(4-methoxyphenyl)-1,3-thiazole-5-carbonyl]amino]hexanoic acid
CID 119220256
N-hexyl-4-methoxy(11C)benzamide
CID 177422178
4-methoxy-N-nonylbenzamide
CID 3557385
4-[2-(4-methoxyphenoxy)ethylcarbamoylamino]butanoic acid
CID 28511511
7-[(3-methoxy-4-methylbenzoyl)amino]heptanoic acid
CID 24701058
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide
CID 18891957
4-[[2-[(4-methoxybenzoyl)amino]-2-phenylacetyl]amino]butanoic acid
CID 119170708

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxybenzenecarbothioyl)amino]hexanoic acid?
The IUPAC name of 6-[(4-methoxybenzenecarbothioyl)amino]hexanoic acid (CID 5303098) is 6-[(4-methoxybenzenecarbothioyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(4-methoxybenzenecarbothioyl)amino]hexanoic acid?
The canonical SMILES for 6-[(4-methoxybenzenecarbothioyl)amino]hexanoic acid is COc1ccc(C(=S)NCCCCCC(=O)O)cc1.
What is the InChIKey of 6-[(4-methoxybenzenecarbothioyl)amino]hexanoic acid?
The InChIKey is LNAZEADDRDXULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-18-12-8-6-11(7-9-12)14(19)15-10-4-2-3-5-13(16)17/h6-9H,2-5,10H2,1H3,(H,15,19)(H,16,17).
What are the key properties of 6-[(4-methoxybenzenecarbothioyl)amino]hexanoic acid?
6-[(4-methoxybenzenecarbothioyl)amino]hexanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxybenzenecarbothioyl)amino]hexanoic acid is sourced from PubChem (CID 5303098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).