N-[(3-butoxyphenyl)carbamothioyl]octanamide

C19H30N2O2S — CID 17095226

IUPACN-[(3-butoxyphenyl)carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)Nc1cccc(OCCCC)c1
InChIInChI=1S/C19H30N2O2S/c1-3-5-7-8-9-13-18(22)21-19(24)20-16-11-10-12-17(15-16)23-14-6-4-2/h10-12,15H,3-9,13-14H2,1-2H3,(H2,20,21,22,24)
InChIKeyXQFAAEZICBPKMF-UHFFFAOYSA-N
MW350.53 g/mol
LogP5.04
Rot. Bonds11

About N-[(3-butoxyphenyl)carbamothioyl]octanamide

N-[(3-butoxyphenyl)carbamothioyl]octanamide (PubChem CID 17095226) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is N-[(3-butoxyphenyl)carbamothioyl]octanamide.

Molecular Properties

Compound NameN-[(3-butoxyphenyl)carbamothioyl]octanamide
PubChem CID17095226
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC NameN-[(3-butoxyphenyl)carbamothioyl]octanamide
SMILESCCCCCCCC(=O)NC(=S)Nc1cccc(OCCCC)c1
InChIInChI=1S/C19H30N2O2S/c1-3-5-7-8-9-13-18(22)21-19(24)20-16-11-10-12-17(15-16)23-14-6-4-2/h10-12,15H,3-9,13-14H2,1-2H3,(H2,20,21,22,24)
InChIKeyXQFAAEZICBPKMF-UHFFFAOYSA-N
XLogP5.04
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.53
LogP ≤ 55.04
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

N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide
CID 54791342
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]hexanamide
CID 17097423
N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]heptanamide
CID 54789073
N,N'-bis(3-hexoxyphenyl)nonanediamide
CID 17094975
N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
CID 26161880
N-[(3-butoxyphenyl)carbamothioyl]-4-(2,4-dichlorophenoxy)butanamide
CID 17095167
3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]propanamide
CID 17179421
4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170023
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]hexanamide
CID 17340586
4-(4-chlorophenoxy)-N-[(3-methoxyphenyl)carbamothioyl]butanamide
CID 19188819
N-[(4-ethoxyphenyl)carbamothioyl]tetradecanamide
CID 54791972
1-(3-hexoxyphenyl)-3-phenylthiourea
CID 17094723

Frequently Asked Questions

What is the IUPAC name of N-[(3-butoxyphenyl)carbamothioyl]octanamide?
The IUPAC name of N-[(3-butoxyphenyl)carbamothioyl]octanamide (CID 17095226) is N-[(3-butoxyphenyl)carbamothioyl]octanamide.
What is the SMILES notation for N-[(3-butoxyphenyl)carbamothioyl]octanamide?
The canonical SMILES for N-[(3-butoxyphenyl)carbamothioyl]octanamide is CCCCCCCC(=O)NC(=S)Nc1cccc(OCCCC)c1.
What is the InChIKey of N-[(3-butoxyphenyl)carbamothioyl]octanamide?
The InChIKey is XQFAAEZICBPKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-3-5-7-8-9-13-18(22)21-19(24)20-16-11-10-12-17(15-16)23-14-6-4-2/h10-12,15H,3-9,13-14H2,1-2H3,(H2,20,21,22,24).
What are the key properties of N-[(3-butoxyphenyl)carbamothioyl]octanamide?
N-[(3-butoxyphenyl)carbamothioyl]octanamide has a molecular weight of 350.53 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butoxyphenyl)carbamothioyl]octanamide is sourced from PubChem (CID 17095226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).