N-(ethylcarbamothioyl)-4-hexoxybenzamide

C16H24N2O2S — CID 4934176

IUPACN-(ethylcarbamothioyl)-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NCC)cc1
InChIInChI=1S/C16H24N2O2S/c1-3-5-6-7-12-20-14-10-8-13(9-11-14)15(19)18-16(21)17-4-2/h8-11H,3-7,12H2,1-2H3,(H2,17,18,19,21)
InChIKeyPSTCMWKKOWVYPZ-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.27
Rot. Bonds8

About N-(ethylcarbamothioyl)-4-hexoxybenzamide

N-(ethylcarbamothioyl)-4-hexoxybenzamide (PubChem CID 4934176) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is N-(ethylcarbamothioyl)-4-hexoxybenzamide.

Molecular Properties

Compound NameN-(ethylcarbamothioyl)-4-hexoxybenzamide
PubChem CID4934176
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC NameN-(ethylcarbamothioyl)-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NCC)cc1
InChIInChI=1S/C16H24N2O2S/c1-3-5-6-7-12-20-14-10-8-13(9-11-14)15(19)18-16(21)17-4-2/h8-11H,3-7,12H2,1-2H3,(H2,17,18,19,21)
InChIKeyPSTCMWKKOWVYPZ-UHFFFAOYSA-N
XLogP3.27
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.27
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

4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
N-(benzylcarbamothioyl)-4-heptoxybenzamide
CID 4950896
4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230544
N-[2-(diethylamino)ethylcarbamothioyl]-4-hexoxybenzamide
CID 17218552
4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934576
N-(furan-2-ylmethylcarbamothioyl)-4-hexoxybenzamide
CID 4934073
N-(furan-2-ylmethylcarbamothioyl)-4-heptoxybenzamide
CID 4950958
4-heptoxy-N-[(4-propan-2-yloxyphenyl)methylcarbamothioyl]benzamide
CID 43911250
N-[[(4-chlorobenzoyl)amino]carbamothioyl]-4-heptoxybenzamide
CID 4951050
4-heptoxy-N-methylbenzamide
CID 3291691
4-ethoxy-N-(pentylcarbamothioyl)benzamide
CID 18822939

Frequently Asked Questions

What is the IUPAC name of N-(ethylcarbamothioyl)-4-hexoxybenzamide?
The IUPAC name of N-(ethylcarbamothioyl)-4-hexoxybenzamide (CID 4934176) is N-(ethylcarbamothioyl)-4-hexoxybenzamide.
What is the SMILES notation for N-(ethylcarbamothioyl)-4-hexoxybenzamide?
The canonical SMILES for N-(ethylcarbamothioyl)-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)NC(=S)NCC)cc1.
What is the InChIKey of N-(ethylcarbamothioyl)-4-hexoxybenzamide?
The InChIKey is PSTCMWKKOWVYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-3-5-6-7-12-20-14-10-8-13(9-11-14)15(19)18-16(21)17-4-2/h8-11H,3-7,12H2,1-2H3,(H2,17,18,19,21).
What are the key properties of N-(ethylcarbamothioyl)-4-hexoxybenzamide?
N-(ethylcarbamothioyl)-4-hexoxybenzamide has a molecular weight of 308.45 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(ethylcarbamothioyl)-4-hexoxybenzamide is sourced from PubChem (CID 4934176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).