3-(heptanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide

C23H29N3O2S — CID 54789376

IUPAC3-(heptanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide
SMILESCCCCCCC(=O)NC(=S)Nc1cccc(C(=O)NC(C)c2ccccc2)c1
InChIInChI=1S/C23H29N3O2S/c1-3-4-5-9-15-21(27)26-23(29)25-20-14-10-13-19(16-20)22(28)24-17(2)18-11-7-6-8-12-18/h6-8,10-14,16-17H,3-5,9,15H2,1-2H3,(H,24,28)(H2,25,26,27,29)
InChIKeyNMFWXHRHQCLVHI-UHFFFAOYSA-N
MW411.57 g/mol
LogP4.96
Rot. Bonds9

About 3-(heptanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide

3-(heptanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide (PubChem CID 54789376) has the molecular formula C23H29N3O2S and a molecular weight of 411.57 g/mol. Its IUPAC name is 3-(heptanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name3-(heptanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide
PubChem CID54789376
Molecular FormulaC23H29N3O2S
Molecular Weight411.57 g/mol
Exact Mass411.20
IUPAC Name3-(heptanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide
SMILESCCCCCCC(=O)NC(=S)Nc1cccc(C(=O)NC(C)c2ccccc2)c1
InChIInChI=1S/C23H29N3O2S/c1-3-4-5-9-15-21(27)26-23(29)25-20-14-10-13-19(16-20)22(28)24-17(2)18-11-7-6-8-12-18/h6-8,10-14,16-17H,3-5,9,15H2,1-2H3,(H,24,28)(H2,25,26,27,29)
InChIKeyNMFWXHRHQCLVHI-UHFFFAOYSA-N
XLogP4.96
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 54.96
H-Bond Donors ≤ 53
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

N-(1-phenylethyl)-3-(tetradecanoylcarbamothioylamino)benzamide
CID 54791327
N-(1-phenylethyl)-3-(tetradecanoylamino)benzamide
CID 54791898
3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 17197737
N-butan-2-yl-3-(hexanoylcarbamothioylamino)benzamide
CID 17199239
N,N'-bis[3-(1-phenylethylcarbamoyl)phenyl]nonanediamide
CID 43878143
ethyl 4-oxo-4-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioylamino]butanoate
CID 43878014
N-butan-2-yl-3-(pentanoylcarbamothioylamino)benzamide
CID 17199208
3-(2-methylpropanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide
CID 43878011
N-butyl-3-(octanoylcarbamothioylamino)benzamide
CID 17197277
3-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43877987
3-(heptanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide
CID 54789343
N-(1-phenylethyl)-3-(propanoylamino)benzamide
CID 17309569

Frequently Asked Questions

What is the IUPAC name of 3-(heptanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide?
The IUPAC name of 3-(heptanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide (CID 54789376) is 3-(heptanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 3-(heptanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide?
The canonical SMILES for 3-(heptanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide is CCCCCCC(=O)NC(=S)Nc1cccc(C(=O)NC(C)c2ccccc2)c1.
What is the InChIKey of 3-(heptanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide?
The InChIKey is NMFWXHRHQCLVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2S/c1-3-4-5-9-15-21(27)26-23(29)25-20-14-10-13-19(16-20)22(28)24-17(2)18-11-7-6-8-12-18/h6-8,10-14,16-17H,3-5,9,15H2,1-2H3,(H,24,28)(H2,25,26,27,29).
What are the key properties of 3-(heptanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide?
3-(heptanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide has a molecular weight of 411.57 g/mol, XLogP of 4.96, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(heptanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 54789376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).