S-[4-[4-[formyl-(2-methylbenzoyl)amino]butyl]phenyl] N,N-dimethylcarbamothioate

C22H26N2O3S — CID 143191201

IUPACS-[4-[4-[formyl-(2-methylbenzoyl)amino]butyl]phenyl] N,N-dimethylcarbamothioate
SMILESCc1ccccc1C(=O)N(C=O)CCCCc1ccc(SC(=O)N(C)C)cc1
InChIInChI=1S/C22H26N2O3S/c1-17-8-4-5-10-20(17)21(26)24(16-25)15-7-6-9-18-11-13-19(14-12-18)28-22(27)23(2)3/h4-5,8,10-14,16H,6-7,9,15H2,1-3H3
InChIKeyPBGQJPACLXHNLM-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.39
Rot. Bonds8

About S-[4-[4-[formyl-(2-methylbenzoyl)amino]butyl]phenyl] N,N-dimethylcarbamothioate

S-[4-[4-[formyl-(2-methylbenzoyl)amino]butyl]phenyl] N,N-dimethylcarbamothioate (PubChem CID 143191201) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is S-[4-[4-[formyl-(2-methylbenzoyl)amino]butyl]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[4-[formyl-(2-methylbenzoyl)amino]butyl]phenyl] N,N-dimethylcarbamothioate
PubChem CID143191201
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC NameS-[4-[4-[formyl-(2-methylbenzoyl)amino]butyl]phenyl] N,N-dimethylcarbamothioate
SMILESCc1ccccc1C(=O)N(C=O)CCCCc1ccc(SC(=O)N(C)C)cc1
InChIInChI=1S/C22H26N2O3S/c1-17-8-4-5-10-20(17)21(26)24(16-25)15-7-6-9-18-11-13-19(14-12-18)28-22(27)23(2)3/h4-5,8,10-14,16H,6-7,9,15H2,1-3H3
InChIKeyPBGQJPACLXHNLM-UHFFFAOYSA-N
XLogP4.39
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-formyl-2-methyl-N-pentylbenzamide
CID 142115251
N-[4-[(5,6-dimethyl-3-pyridinyl)methyliminomethyl-methylamino]butyl]-N-formyl-2-methylbenzamide
CID 142962100
N-[4-(4-tert-butylphenyl)-4-hydroxybutyl]-N-formyl-2-methylbenzamide
CID 166998810
1,1-dimethyl-3-[(Z)-3-oxoprop-1-enyl]-3-(4-phenylbutyl)urea
CID 130441937
2-methyl-N,N-dipentylbenzamide
CID 4576290
butane;carbanide;N-formyl-2-methyl-N-pentylbenzamide;methylbenzene;3-methylheptane;uranium(2+)
CID 176663351
S-[4-[4-(1,3-dioxoisoindol-4-yl)butyl]phenyl] N,N-dimethylcarbamothioate
CID 87883842
4-ethyl-N-formyl-2-methyl-N-propylbenzamide
CID 143638016
2-[2-[2-[2-[formyl-(2-methylbenzoyl)amino]ethoxy]ethyl-[2-[2-[methyl-(2-methylbenzoyl)amino]ethoxy]ethyl]amino]-2-oxoethoxy]acetic acid
CID 142997843
N-(2-hydroxyethyl)-2-methyl-N-(2-phenylethyl)benzamide
CID 111122128
N,2-dimethyl-N-(3-methylbuta-1,2-dienyl)benzamide
CID 86054659
N-(4-butylphenyl)-2-methyl-N-(4-methylphenyl)sulfonylbenzamide
CID 19210939

Frequently Asked Questions

What is the IUPAC name of S-[4-[4-[formyl-(2-methylbenzoyl)amino]butyl]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[4-[formyl-(2-methylbenzoyl)amino]butyl]phenyl] N,N-dimethylcarbamothioate (CID 143191201) is S-[4-[4-[formyl-(2-methylbenzoyl)amino]butyl]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[4-[formyl-(2-methylbenzoyl)amino]butyl]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[4-[formyl-(2-methylbenzoyl)amino]butyl]phenyl] N,N-dimethylcarbamothioate is Cc1ccccc1C(=O)N(C=O)CCCCc1ccc(SC(=O)N(C)C)cc1.
What is the InChIKey of S-[4-[4-[formyl-(2-methylbenzoyl)amino]butyl]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is PBGQJPACLXHNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-17-8-4-5-10-20(17)21(26)24(16-25)15-7-6-9-18-11-13-19(14-12-18)28-22(27)23(2)3/h4-5,8,10-14,16H,6-7,9,15H2,1-3H3.
What are the key properties of S-[4-[4-[formyl-(2-methylbenzoyl)amino]butyl]phenyl] N,N-dimethylcarbamothioate?
S-[4-[4-[formyl-(2-methylbenzoyl)amino]butyl]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 398.53 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[4-[formyl-(2-methylbenzoyl)amino]butyl]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 143191201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).