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

C26H36N4O3S — CID 17230051

IUPACN-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)NCCN(CC)CC)cc1
InChIInChI=1S/C26H36N4O3S/c1-4-7-10-19-33-23-12-9-8-11-22(23)25(32)29-26(34)28-21-15-13-20(14-16-21)24(31)27-17-18-30(5-2)6-3/h8-9,11-16H,4-7,10,17-19H2,1-3H3,(H,27,31)(H2,28,29,32,34)
InChIKeySBNHSHNSHJSHNY-UHFFFAOYSA-N
MW484.67 g/mol
LogP4.45
Rot. Bonds13

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

N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide (PubChem CID 17230051) has the molecular formula C26H36N4O3S and a molecular weight of 484.67 g/mol. Its IUPAC name is N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide.

Molecular Properties

Compound NameN-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
PubChem CID17230051
Molecular FormulaC26H36N4O3S
Molecular Weight484.67 g/mol
Exact Mass484.25
IUPAC NameN-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
SMILESCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)NCCN(CC)CC)cc1
InChIInChI=1S/C26H36N4O3S/c1-4-7-10-19-33-23-12-9-8-11-22(23)25(32)29-26(34)28-21-15-13-20(14-16-21)24(31)27-17-18-30(5-2)6-3/h8-9,11-16H,4-7,10,17-19H2,1-3H3,(H,27,31)(H2,28,29,32,34)
InChIKeySBNHSHNSHJSHNY-UHFFFAOYSA-N
XLogP4.45
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.67
LogP ≤ 54.45
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-hexoxybenzamide
CID 17230048
N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946997
N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17229931
N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 17199737
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-bromophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946998
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
methyl 4-[(2-butoxybenzoyl)carbamothioylamino]benzoate
CID 4941481
ethyl 4-[(2-hexoxybenzoyl)carbamothioylamino]benzoate
CID 4942508
N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17197260

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide?
The IUPAC name of N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide (CID 17230051) is N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide.
What is the SMILES notation for N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide?
The canonical SMILES for N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide is CCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)NCCN(CC)CC)cc1.
What is the InChIKey of N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide?
The InChIKey is SBNHSHNSHJSHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3S/c1-4-7-10-19-33-23-12-9-8-11-22(23)25(32)29-26(34)28-21-15-13-20(14-16-21)24(31)27-17-18-30(5-2)6-3/h8-9,11-16H,4-7,10,17-19H2,1-3H3,(H,27,31)(H2,28,29,32,34).
What are the key properties of N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide?
N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide has a molecular weight of 484.67 g/mol, XLogP of 4.45, 13 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-pentoxybenzamide is sourced from PubChem (CID 17230051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).