S-[4-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate

C24H29N3O3S — CID 56544317

IUPACS-[4-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCc1cc(C)cc(C(=O)N2CCCC(C(=O)Nc3ccc(SC(=O)N(C)C)cc3)C2)c1
InChIInChI=1S/C24H29N3O3S/c1-16-12-17(2)14-19(13-16)23(29)27-11-5-6-18(15-27)22(28)25-20-7-9-21(10-8-20)31-24(30)26(3)4/h7-10,12-14,18H,5-6,11,15H2,1-4H3,(H,25,28)
InChIKeyIUIYQTCEMHEIDM-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.57
Rot. Bonds4

About S-[4-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56544317) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is S-[4-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56544317
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC NameS-[4-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCc1cc(C)cc(C(=O)N2CCCC(C(=O)Nc3ccc(SC(=O)N(C)C)cc3)C2)c1
InChIInChI=1S/C24H29N3O3S/c1-16-12-17(2)14-19(13-16)23(29)27-11-5-6-18(15-27)22(28)25-20-7-9-21(10-8-20)31-24(30)26(3)4/h7-10,12-14,18H,5-6,11,15H2,1-4H3,(H,25,28)
InChIKeyIUIYQTCEMHEIDM-UHFFFAOYSA-N
XLogP4.57
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-(4-acetamidophenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94082860
1-(3,5-dimethylbenzoyl)-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 46489523
(3S)-N-(4-bromo-3-methylphenyl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94082833
1-(3,5-dimethylbenzoyl)-N-(6-piperidin-1-yl-3-pyridinyl)piperidine-3-carboxamide
CID 138996186
1-(3,5-dimethylbenzoyl)-N-(6-methoxy-3-pyridinyl)piperidine-3-carboxamide
CID 55787560
3-N-(3,5-dimethylphenyl)-1-N,1-N-dimethylpiperidine-1,3-dicarboxamide
CID 56922913
(3S)-1-N,1-N-dimethyl-3-N-(4-methylphenyl)piperidine-1,3-dicarboxamide
CID 94161128
(3R)-1-(3,5-dimethylbenzoyl)-N-(2,5-dimethylphenyl)piperidine-3-carboxamide
CID 94082819
(3S)-1-(3,5-dimethylbenzoyl)-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 94082813
N-(4-iodophenyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55624039
N-[4-(carbamoylamino)phenyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55627027
N-(4,5-dihydro-1,3-thiazol-2-yl)-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 51083875

Frequently Asked Questions

What is the IUPAC name of S-[4-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56544317) is S-[4-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate is Cc1cc(C)cc(C(=O)N2CCCC(C(=O)Nc3ccc(SC(=O)N(C)C)cc3)C2)c1.
What is the InChIKey of S-[4-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is IUIYQTCEMHEIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-16-12-17(2)14-19(13-16)23(29)27-11-5-6-18(15-27)22(28)25-20-7-9-21(10-8-20)31-24(30)26(3)4/h7-10,12-14,18H,5-6,11,15H2,1-4H3,(H,25,28).
What are the key properties of S-[4-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 439.58 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[1-(3,5-dimethylbenzoyl)piperidine-3-carbonyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56544317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).