N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]heptanamide

C18H28N2O2S — CID 54789073

IUPACN-[[3-(2-methylpropoxy)phenyl]carbamothioyl]heptanamide
SMILESCCCCCCC(=O)NC(=S)Nc1cccc(OCC(C)C)c1
InChIInChI=1S/C18H28N2O2S/c1-4-5-6-7-11-17(21)20-18(23)19-15-9-8-10-16(12-15)22-13-14(2)3/h8-10,12,14H,4-7,11,13H2,1-3H3,(H2,19,20,21,23)
InChIKeyVYQQZBIHEAQNOK-UHFFFAOYSA-N
MW336.50 g/mol
LogP4.50
Rot. Bonds9

About N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]heptanamide

N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]heptanamide (PubChem CID 54789073) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]heptanamide.

Molecular Properties

Compound NameN-[[3-(2-methylpropoxy)phenyl]carbamothioyl]heptanamide
PubChem CID54789073
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC NameN-[[3-(2-methylpropoxy)phenyl]carbamothioyl]heptanamide
SMILESCCCCCCC(=O)NC(=S)Nc1cccc(OCC(C)C)c1
InChIInChI=1S/C18H28N2O2S/c1-4-5-6-7-11-17(21)20-18(23)19-15-9-8-10-16(12-15)22-13-14(2)3/h8-10,12,14H,4-7,11,13H2,1-3H3,(H2,19,20,21,23)
InChIKeyVYQQZBIHEAQNOK-UHFFFAOYSA-N
XLogP4.50
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 54.50
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-butoxyphenyl)carbamothioyl]octanamide
CID 17095226
N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide
CID 54791342
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]hexanamide
CID 17097423
N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
CID 26161880
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 26161907
2,2-dimethyl-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]propanamide
CID 17079897
3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 17197737
3-phenylpropyl 4-[[3-(2-methylpropoxy)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17079900
N,N'-bis(3-hexoxyphenyl)nonanediamide
CID 17094975
3-(2-chlorophenyl)-N-[(3-hexoxyphenyl)carbamothioyl]propanamide
CID 17179421
N-[3-(2-amino-2-sulfanylideneethoxy)phenyl]octanamide
CID 43369412
N-(3-hexoxyphenyl)-4-(2-methylpropoxy)benzamide
CID 17094813

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]heptanamide?
The IUPAC name of N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]heptanamide (CID 54789073) is N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]heptanamide.
What is the SMILES notation for N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]heptanamide?
The canonical SMILES for N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]heptanamide is CCCCCCC(=O)NC(=S)Nc1cccc(OCC(C)C)c1.
What is the InChIKey of N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]heptanamide?
The InChIKey is VYQQZBIHEAQNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-4-5-6-7-11-17(21)20-18(23)19-15-9-8-10-16(12-15)22-13-14(2)3/h8-10,12,14H,4-7,11,13H2,1-3H3,(H2,19,20,21,23).
What are the key properties of N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]heptanamide?
N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]heptanamide has a molecular weight of 336.50 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]heptanamide is sourced from PubChem (CID 54789073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).