N-[2-(diethylamino)ethylcarbamothioyl]-4-hexoxybenzamide

C20H33N3O2S — CID 17218552

IUPACN-[2-(diethylamino)ethylcarbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NCCN(CC)CC)cc1
InChIInChI=1S/C20H33N3O2S/c1-4-7-8-9-16-25-18-12-10-17(11-13-18)19(24)22-20(26)21-14-15-23(5-2)6-3/h10-13H,4-9,14-16H2,1-3H3,(H2,21,22,24,26)
InChIKeyKQDYDMQRCDULJE-UHFFFAOYSA-N
MW379.57 g/mol
LogP3.59
Rot. Bonds12

About N-[2-(diethylamino)ethylcarbamothioyl]-4-hexoxybenzamide

N-[2-(diethylamino)ethylcarbamothioyl]-4-hexoxybenzamide (PubChem CID 17218552) has the molecular formula C20H33N3O2S and a molecular weight of 379.57 g/mol. Its IUPAC name is N-[2-(diethylamino)ethylcarbamothioyl]-4-hexoxybenzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethylcarbamothioyl]-4-hexoxybenzamide
PubChem CID17218552
Molecular FormulaC20H33N3O2S
Molecular Weight379.57 g/mol
Exact Mass379.23
IUPAC NameN-[2-(diethylamino)ethylcarbamothioyl]-4-hexoxybenzamide
SMILESCCCCCCOc1ccc(C(=O)NC(=S)NCCN(CC)CC)cc1
InChIInChI=1S/C20H33N3O2S/c1-4-7-8-9-16-25-18-12-10-17(11-13-18)19(24)22-20(26)21-14-15-23(5-2)6-3/h10-13H,4-9,14-16H2,1-3H3,(H2,21,22,24,26)
InChIKeyKQDYDMQRCDULJE-UHFFFAOYSA-N
XLogP3.59
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 53.59
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

N-(ethylcarbamothioyl)-4-hexoxybenzamide
CID 4934176
4-ethoxy-N-(pentylcarbamothioyl)benzamide
CID 18822939
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-bromo-N-[2-(diethylamino)ethylcarbamothioyl]benzamide
CID 54791437
4-hexoxy-N-[(4-methoxyphenyl)methylcarbamothioyl]benzamide
CID 17230544
4-heptoxy-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide
CID 17162168
4-hexoxy-N-[[(4-methylbenzoyl)amino]carbamothioyl]benzamide
CID 4934576
N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17230048
4-(2-methoxyethoxy)-N-(2-methoxyethylcarbamothioyl)benzamide
CID 17353811
N-(furan-2-ylmethylcarbamothioyl)-4-heptoxybenzamide
CID 4950958

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethylcarbamothioyl]-4-hexoxybenzamide?
The IUPAC name of N-[2-(diethylamino)ethylcarbamothioyl]-4-hexoxybenzamide (CID 17218552) is N-[2-(diethylamino)ethylcarbamothioyl]-4-hexoxybenzamide.
What is the SMILES notation for N-[2-(diethylamino)ethylcarbamothioyl]-4-hexoxybenzamide?
The canonical SMILES for N-[2-(diethylamino)ethylcarbamothioyl]-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)NC(=S)NCCN(CC)CC)cc1.
What is the InChIKey of N-[2-(diethylamino)ethylcarbamothioyl]-4-hexoxybenzamide?
The InChIKey is KQDYDMQRCDULJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2S/c1-4-7-8-9-16-25-18-12-10-17(11-13-18)19(24)22-20(26)21-14-15-23(5-2)6-3/h10-13H,4-9,14-16H2,1-3H3,(H2,21,22,24,26).
What are the key properties of N-[2-(diethylamino)ethylcarbamothioyl]-4-hexoxybenzamide?
N-[2-(diethylamino)ethylcarbamothioyl]-4-hexoxybenzamide has a molecular weight of 379.57 g/mol, XLogP of 3.59, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethylcarbamothioyl]-4-hexoxybenzamide is sourced from PubChem (CID 17218552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).