3-(heptanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide

C22H27N3O2S — CID 54789343

IUPAC3-(heptanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide
SMILESCCCCCCC(=O)NC(=S)Nc1cccc(C(=O)Nc2cccc(C)c2)c1
InChIInChI=1S/C22H27N3O2S/c1-3-4-5-6-13-20(26)25-22(28)24-19-12-8-10-17(15-19)21(27)23-18-11-7-9-16(2)14-18/h7-12,14-15H,3-6,13H2,1-2H3,(H,23,27)(H2,24,25,26,28)
InChIKeyNAPSHZGJKRAWNS-UHFFFAOYSA-N
MW397.54 g/mol
LogP5.03
Rot. Bonds8

About 3-(heptanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide

3-(heptanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide (PubChem CID 54789343) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 3-(heptanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide.

Molecular Properties

Compound Name3-(heptanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide
PubChem CID54789343
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name3-(heptanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide
SMILESCCCCCCC(=O)NC(=S)Nc1cccc(C(=O)Nc2cccc(C)c2)c1
InChIInChI=1S/C22H27N3O2S/c1-3-4-5-6-13-20(26)25-22(28)24-19-12-8-10-17(15-19)21(27)23-18-11-7-9-16(2)14-18/h7-12,14-15H,3-6,13H2,1-2H3,(H,23,27)(H2,24,25,26,28)
InChIKeyNAPSHZGJKRAWNS-UHFFFAOYSA-N
XLogP5.03
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.54
LogP ≤ 55.03
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-(4-fluorophenyl)-3-(tetradecanoylcarbamothioylamino)benzamide
CID 54791215
N-butyl-3-(octanoylcarbamothioylamino)benzamide
CID 17197277
N-(3-chloro-4-fluorophenyl)-3-(octanoylcarbamothioylamino)benzamide
CID 43878115
3-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 17197737
propyl 4-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobutanoate
CID 26164992
3-(hexanoylcarbamothioylamino)-N-(2-methoxyethyl)benzamide
CID 17219309
N-butan-2-yl-3-(hexanoylcarbamothioylamino)benzamide
CID 17199239
N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
CID 26161880
3-(hexanoylcarbamothioylamino)-N,N-dimethylbenzamide
CID 17232125
N-(1-phenylethyl)-3-(tetradecanoylcarbamothioylamino)benzamide
CID 54791327
3-(heptanoylcarbamothioylamino)-N-(1-phenylethyl)benzamide
CID 54789376
3-(3-cyclohexylpropanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide
CID 26165007

Frequently Asked Questions

What is the IUPAC name of 3-(heptanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide?
The IUPAC name of 3-(heptanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide (CID 54789343) is 3-(heptanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide.
What is the SMILES notation for 3-(heptanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide?
The canonical SMILES for 3-(heptanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide is CCCCCCC(=O)NC(=S)Nc1cccc(C(=O)Nc2cccc(C)c2)c1.
What is the InChIKey of 3-(heptanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide?
The InChIKey is NAPSHZGJKRAWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-3-4-5-6-13-20(26)25-22(28)24-19-12-8-10-17(15-19)21(27)23-18-11-7-9-16(2)14-18/h7-12,14-15H,3-6,13H2,1-2H3,(H,23,27)(H2,24,25,26,28).
What are the key properties of 3-(heptanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide?
3-(heptanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide has a molecular weight of 397.54 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(heptanoylcarbamothioylamino)-N-(3-methylphenyl)benzamide is sourced from PubChem (CID 54789343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).