N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]tetradecanamide

C26H44N2O3S — CID 54791036

IUPACN-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)NCc1ccc(OCCC)c(OC)c1
InChIInChI=1S/C26H44N2O3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-25(29)28-26(32)27-21-22-17-18-23(31-19-5-2)24(20-22)30-3/h17-18,20H,4-16,19,21H2,1-3H3,(H2,27,28,29,32)
InChIKeyLGQLJNNVNPXBLL-UHFFFAOYSA-N
MW464.72 g/mol
LogP6.68
Rot. Bonds18

About N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]tetradecanamide

N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]tetradecanamide (PubChem CID 54791036) has the molecular formula C26H44N2O3S and a molecular weight of 464.72 g/mol. Its IUPAC name is N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]tetradecanamide.

Molecular Properties

Compound NameN-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]tetradecanamide
PubChem CID54791036
Molecular FormulaC26H44N2O3S
Molecular Weight464.72 g/mol
Exact Mass464.31
IUPAC NameN-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)NCc1ccc(OCCC)c(OC)c1
InChIInChI=1S/C26H44N2O3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-25(29)28-26(32)27-21-22-17-18-23(31-19-5-2)24(20-22)30-3/h17-18,20H,4-16,19,21H2,1-3H3,(H2,27,28,29,32)
InChIKeyLGQLJNNVNPXBLL-UHFFFAOYSA-N
XLogP6.68
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.72
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-(2,4-dichlorophenoxy)-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]butanamide
CID 54777247
4-hexoxy-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]benzamide
CID 54777257
2-cyclopentyl-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]acetamide
CID 54786678
N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-2-naphthalen-1-ylacetamide
CID 54777169
N-[[4-(2-aminoethoxy)-3-methoxyphenyl]methyl]hexanamide
CID 19904835
5-bromo-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-2-hexoxybenzamide
CID 46762654
N-[2-(3,4-dimethoxyphenyl)ethylcarbamothioyl]pentanamide
CID 19187738
N-[[4-[8-(diaminomethylideneamino)octoxy]-3-methoxyphenyl]methyl]nonanamide
CID 171348881
(E)-N-[(4-butoxy-3-methoxyphenyl)methylcarbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 46762691
2-bromo-N-[(4-butoxy-3-methoxyphenyl)methyl]acetamide
CID 112547109
N-[(2-chloro-4,5-dimethoxyphenyl)methylcarbamothioyl]tetradecanamide
CID 54791261
1-[(4-butoxy-3-methoxyphenyl)methyl]-3-prop-2-enylthiourea
CID 46762437

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]tetradecanamide?
The IUPAC name of N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]tetradecanamide (CID 54791036) is N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]tetradecanamide.
What is the SMILES notation for N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]tetradecanamide?
The canonical SMILES for N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]tetradecanamide is CCCCCCCCCCCCCC(=O)NC(=S)NCc1ccc(OCCC)c(OC)c1.
What is the InChIKey of N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]tetradecanamide?
The InChIKey is LGQLJNNVNPXBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O3S/c1-4-6-7-8-9-10-11-12-13-14-15-16-25(29)28-26(32)27-21-22-17-18-23(31-19-5-2)24(20-22)30-3/h17-18,20H,4-16,19,21H2,1-3H3,(H2,27,28,29,32).
What are the key properties of N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]tetradecanamide?
N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]tetradecanamide has a molecular weight of 464.72 g/mol, XLogP of 6.68, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]tetradecanamide is sourced from PubChem (CID 54791036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).