N-[2-(diethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzamide

C21H27FN4OS — CID 53488605

IUPACN-[2-(diethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(NC(=S)Nc2ccc(F)c(C)c2)cc1
InChIInChI=1S/C21H27FN4OS/c1-4-26(5-2)13-12-23-20(27)16-6-8-17(9-7-16)24-21(28)25-18-10-11-19(22)15(3)14-18/h6-11,14H,4-5,12-13H2,1-3H3,(H,23,27)(H2,24,25,28)
InChIKeyNQXQIFBQSFJLOM-UHFFFAOYSA-N
MW402.54 g/mol
LogP4.01
Rot. Bonds8

About N-[2-(diethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzamide

N-[2-(diethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzamide (PubChem CID 53488605) has the molecular formula C21H27FN4OS and a molecular weight of 402.54 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzamide
PubChem CID53488605
Molecular FormulaC21H27FN4OS
Molecular Weight402.54 g/mol
Exact Mass402.19
IUPAC NameN-[2-(diethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(NC(=S)Nc2ccc(F)c(C)c2)cc1
InChIInChI=1S/C21H27FN4OS/c1-4-26(5-2)13-12-23-20(27)16-6-8-17(9-7-16)24-21(28)25-18-10-11-19(22)15(3)14-18/h6-11,14H,4-5,12-13H2,1-3H3,(H,23,27)(H2,24,25,28)
InChIKeyNQXQIFBQSFJLOM-UHFFFAOYSA-N
XLogP4.01
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-[2-(diethylamino)ethyl]benzamide
CID 21008701
3-bromo-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-methylbenzamide
CID 17229756
4-acetamido-N-[2-(diethylamino)ethyl]benzamide;hydron;chloride
CID 67108272
4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide
CID 7940143
N-[2-(diethylamino)ethyl]-4-[[2-(3,4-dimethylphenyl)acetyl]amino]benzamide
CID 4793474
methyl 4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzoate
CID 53365035
1,3-bis(4-fluoro-3-methylphenyl)thiourea
CID 53365062
3-bromo-N-[[4-[2-(diethylamino)ethylcarbamoyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17230007
N-[2-(diethylamino)ethyl]-4-fluoro-3-sulfanylbenzamide
CID 107019684
N-[2-(diethylamino)ethyl]-4-[[2-(2-methylphenyl)acetyl]amino]benzamide
CID 26163528
1-ethyl-3-(4-fluoro-3-methylphenyl)thiourea
CID 115610649
1-(4-fluoro-3-methylphenyl)-3-(4-methylphenyl)thiourea
CID 53488583

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzamide (CID 53488605) is N-[2-(diethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzamide is CCN(CC)CCNC(=O)c1ccc(NC(=S)Nc2ccc(F)c(C)c2)cc1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzamide?
The InChIKey is NQXQIFBQSFJLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4OS/c1-4-26(5-2)13-12-23-20(27)16-6-8-17(9-7-16)24-21(28)25-18-10-11-19(22)15(3)14-18/h6-11,14H,4-5,12-13H2,1-3H3,(H,23,27)(H2,24,25,28).
What are the key properties of N-[2-(diethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzamide?
N-[2-(diethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzamide has a molecular weight of 402.54 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzamide is sourced from PubChem (CID 53488605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).