S-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl] N,N-dimethylcarbamothioate

C23H31N3O3S — CID 56529953

IUPACS-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H31N3O3S/c1-26(2)22(29)30-19-5-3-18(4-6-19)25-20(27)7-8-24-21(28)23-12-15-9-16(13-23)11-17(10-15)14-23/h3-6,15-17H,7-14H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyFICIFRCIFUCEDX-UHFFFAOYSA-N
MW429.59 g/mol
LogP4.12
Rot. Bonds6

About S-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl] N,N-dimethylcarbamothioate

S-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56529953) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is S-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56529953
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC NameS-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C23H31N3O3S/c1-26(2)22(29)30-19-5-3-18(4-6-19)25-20(27)7-8-24-21(28)23-12-15-9-16(13-23)11-17(10-15)14-23/h3-6,15-17H,7-14H2,1-2H3,(H,24,28)(H,25,27)
InChIKeyFICIFRCIFUCEDX-UHFFFAOYSA-N
XLogP4.12
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,4-diethoxyanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 16557267
methyl 2-[[2-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl]acetyl]amino]acetate
CID 55781631
N-[3-[[2-(4-methoxyanilino)-2-oxoethyl]-methylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 8620904
N-[3-[3-(methylcarbamoylamino)anilino]-3-oxopropyl]adamantane-1-carboxamide
CID 36825652
N-[4-(butanoylamino)phenyl]adamantane-1-carboxamide
CID 54787349
N-[3-(2-ethylanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 8570754
N-[4-(3-chloro-4-methylanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9395723
methyl 3-[3-(adamantane-1-carbonylamino)propanoylamino]thiophene-2-carboxylate
CID 36670376
N-[4-(3-fluoro-4-methylanilino)-4-oxobutyl]adamantane-1-carboxamide
CID 9427529
N-[3-(2-iodoanilino)-3-oxopropyl]adamantane-1-carboxamide
CID 17490902
N-[3-oxo-3-(3-sulfamoylanilino)propyl]adamantane-1-carboxamide
CID 8574726
tert-butyl N-[3-[[4-(adamantane-1-carbonylamino)phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920619

Frequently Asked Questions

What is the IUPAC name of S-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl] N,N-dimethylcarbamothioate (CID 56529953) is S-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(NC(=O)CCNC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of S-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is FICIFRCIFUCEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-26(2)22(29)30-19-5-3-18(4-6-19)25-20(27)7-8-24-21(28)23-12-15-9-16(13-23)11-17(10-15)14-23/h3-6,15-17H,7-14H2,1-2H3,(H,24,28)(H,25,27).
What are the key properties of S-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 429.59 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56529953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).