N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide

C27H38N4O3S — CID 17230048

IUPACN-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)NCCN(CC)CC)cc1
InChIInChI=1S/C27H38N4O3S/c1-4-7-8-11-20-34-24-13-10-9-12-23(24)26(33)30-27(35)29-22-16-14-21(15-17-22)25(32)28-18-19-31(5-2)6-3/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,28,32)(H2,29,30,33,35)
InChIKeyKHDASYDPCGLESA-UHFFFAOYSA-N
MW498.69 g/mol
LogP4.84
Rot. Bonds14

About N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide

N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide (PubChem CID 17230048) has the molecular formula C27H38N4O3S and a molecular weight of 498.69 g/mol. Its IUPAC name is N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide.

Molecular Properties

Compound NameN-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
PubChem CID17230048
Molecular FormulaC27H38N4O3S
Molecular Weight498.69 g/mol
Exact Mass498.27
IUPAC NameN-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)NCCN(CC)CC)cc1
InChIInChI=1S/C27H38N4O3S/c1-4-7-8-11-20-34-24-13-10-9-12-23(24)26(33)30-27(35)29-22-16-14-21(15-17-22)25(32)28-18-19-31(5-2)6-3/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,28,32)(H2,29,30,33,35)
InChIKeyKHDASYDPCGLESA-UHFFFAOYSA-N
XLogP4.84
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.69
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17230051
N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946997
N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17229931
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17199737
ethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate
CID 4942508
N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942457
N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17197260
N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 28587927
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 28638591
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide?
The IUPAC name of N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide (CID 17230048) is N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide.
What is the SMILES notation for N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide?
The canonical SMILES for N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide is CCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)NCCN(CC)CC)cc1.
What is the InChIKey of N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide?
The InChIKey is KHDASYDPCGLESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O3S/c1-4-7-8-11-20-34-24-13-10-9-12-23(24)26(33)30-27(35)29-22-16-14-21(15-17-22)25(32)28-18-19-31(5-2)6-3/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,28,32)(H2,29,30,33,35).
What are the key properties of N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide?
N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide has a molecular weight of 498.69 g/mol, XLogP of 4.84, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide is sourced from PubChem (CID 17230048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).