S-[4-[[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]amino]phenyl] N,N-dimethylcarbamothioate

C21H25N3O3S2 — CID 56529745

IUPACS-[4-[[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)Nc1ccc(SC(=O)N(C)C)cc1
InChIInChI=1S/C21H25N3O3S2/c1-14(2)22-19(25)13-28-18-8-6-5-7-17(18)20(26)23-15-9-11-16(12-10-15)29-21(27)24(3)4/h5-12,14H,13H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyCFZIJVDUBDBQKO-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.33
Rot. Bonds7

About S-[4-[[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56529745) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is S-[4-[[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56529745
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC NameS-[4-[[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]amino]phenyl] N,N-dimethylcarbamothioate
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)Nc1ccc(SC(=O)N(C)C)cc1
InChIInChI=1S/C21H25N3O3S2/c1-14(2)22-19(25)13-28-18-8-6-5-7-17(18)20(26)23-15-9-11-16(12-10-15)29-21(27)24(3)4/h5-12,14H,13H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyCFZIJVDUBDBQKO-UHFFFAOYSA-N
XLogP4.33
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 8744220
N-[4-[methoxy(methyl)sulfamoyl]phenyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 55389585
N-(4-ethoxyphenyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 8745389
N-(3,5-difluorophenyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 55453856
N-[4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 55919792
N-(3,5-dimethoxyphenyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 9096637
2-[2-(dimethylamino)-2-oxoethyl]sulfanyl-N-propan-2-ylbenzamide
CID 27648205
N-cyclopropyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 9165626
N-(2-amino-2-oxoethyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 9295788
2-[2-(cyclohexylmethylamino)-2-oxoethyl]sulfanyl-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 55887919
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 55887920
(1-anilino-1-oxopropan-2-yl) 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 18076138

Frequently Asked Questions

What is the IUPAC name of S-[4-[[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]amino]phenyl] N,N-dimethylcarbamothioate (CID 56529745) is S-[4-[[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]amino]phenyl] N,N-dimethylcarbamothioate is CC(C)NC(=O)CSc1ccccc1C(=O)Nc1ccc(SC(=O)N(C)C)cc1.
What is the InChIKey of S-[4-[[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is CFZIJVDUBDBQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-14(2)22-19(25)13-28-18-8-6-5-7-17(18)20(26)23-15-9-11-16(12-10-15)29-21(27)24(3)4/h5-12,14H,13H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of S-[4-[[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]amino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 431.58 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoyl]amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56529745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).