N-(3,4-dimethylphenyl)-2-(tetradecanoylcarbamothioylamino)benzamide

C30H43N3O2S — CID 54792273

IUPACN-(3,4-dimethylphenyl)-2-(tetradecanoylcarbamothioylamino)benzamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C30H43N3O2S/c1-4-5-6-7-8-9-10-11-12-13-14-19-28(34)33-30(36)32-27-18-16-15-17-26(27)29(35)31-25-21-20-23(2)24(3)22-25/h15-18,20-22H,4-14,19H2,1-3H3,(H,31,35)(H2,32,33,34,36)
InChIKeyYCRAFKXEIRFAJY-UHFFFAOYSA-N
MW509.76 g/mol
LogP8.07
Rot. Bonds15

About N-(3,4-dimethylphenyl)-2-(tetradecanoylcarbamothioylamino)benzamide

N-(3,4-dimethylphenyl)-2-(tetradecanoylcarbamothioylamino)benzamide (PubChem CID 54792273) has the molecular formula C30H43N3O2S and a molecular weight of 509.76 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-(tetradecanoylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-(tetradecanoylcarbamothioylamino)benzamide
PubChem CID54792273
Molecular FormulaC30H43N3O2S
Molecular Weight509.76 g/mol
Exact Mass509.31
IUPAC NameN-(3,4-dimethylphenyl)-2-(tetradecanoylcarbamothioylamino)benzamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C30H43N3O2S/c1-4-5-6-7-8-9-10-11-12-13-14-19-28(34)33-30(36)32-27-18-16-15-17-26(27)29(35)31-25-21-20-23(2)24(3)22-25/h15-18,20-22H,4-14,19H2,1-3H3,(H,31,35)(H2,32,33,34,36)
InChIKeyYCRAFKXEIRFAJY-UHFFFAOYSA-N
XLogP8.07
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.76
LogP ≤ 58.07
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,N'-bis[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]hexanediamide
CID 4945136
N-[4-(hexanoylcarbamothioylamino)phenyl]-2-methylbenzamide
CID 17251791
N-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioyl]-2-methylbenzamide
CID 4944581
2-[[2-(4-chlorophenyl)acetyl]carbamothioylamino]-N-(3,4-dimethylphenyl)benzamide
CID 4944628
ethyl (E)-4-[[2-[(3,4-dimethylphenyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 6234960
2-(octanoylcarbamothioylamino)-N-prop-2-enylbenzamide
CID 4958966
N-ethyl-2-(pentanoylcarbamothioylamino)benzamide
CID 4949625
N-(3,4-dimethylphenyl)-2-(3-thiophen-2-ylprop-2-enoylcarbamothioylamino)benzamide
CID 4944611
N-(3,4-dimethylphenyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 6234957
N-(3,4-dimethylphenyl)dodecanamide
CID 4067786
methyl 3-[2-[(3,4-dimethylphenyl)carbamoyl]anilino]-3-oxopropanoate
CID 28637999
N-(naphthalen-1-ylcarbamothioyl)undecanamide
CID 166518646

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-(tetradecanoylcarbamothioylamino)benzamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-(tetradecanoylcarbamothioylamino)benzamide (CID 54792273) is N-(3,4-dimethylphenyl)-2-(tetradecanoylcarbamothioylamino)benzamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-(tetradecanoylcarbamothioylamino)benzamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-(tetradecanoylcarbamothioylamino)benzamide is CCCCCCCCCCCCCC(=O)NC(=S)Nc1ccccc1C(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-(tetradecanoylcarbamothioylamino)benzamide?
The InChIKey is YCRAFKXEIRFAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O2S/c1-4-5-6-7-8-9-10-11-12-13-14-19-28(34)33-30(36)32-27-18-16-15-17-26(27)29(35)31-25-21-20-23(2)24(3)22-25/h15-18,20-22H,4-14,19H2,1-3H3,(H,31,35)(H2,32,33,34,36).
What are the key properties of N-(3,4-dimethylphenyl)-2-(tetradecanoylcarbamothioylamino)benzamide?
N-(3,4-dimethylphenyl)-2-(tetradecanoylcarbamothioylamino)benzamide has a molecular weight of 509.76 g/mol, XLogP of 8.07, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-(tetradecanoylcarbamothioylamino)benzamide is sourced from PubChem (CID 54792273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).