S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-tert-butylcarbamothioate

C15H20ClN3O3S — CID 504521

IUPACS-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-tert-butylcarbamothioate
SMILESCC(C)(C)NC(=O)Sc1ccc(Cl)cc1C(=O)NCCC(N)=O
InChIInChI=1S/C15H20ClN3O3S/c1-15(2,3)19-14(22)23-11-5-4-9(16)8-10(11)13(21)18-7-6-12(17)20/h4-5,8H,6-7H2,1-3H3,(H2,17,20)(H,18,21)(H,19,22)
InChIKeyWJABQFCCFOTGAP-UHFFFAOYSA-N
MW357.86 g/mol
LogP2.55
Rot. Bonds5

About S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-tert-butylcarbamothioate

S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-tert-butylcarbamothioate (PubChem CID 504521) has the molecular formula C15H20ClN3O3S and a molecular weight of 357.86 g/mol. Its IUPAC name is S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-tert-butylcarbamothioate.

Molecular Properties

Compound NameS-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-tert-butylcarbamothioate
PubChem CID504521
Molecular FormulaC15H20ClN3O3S
Molecular Weight357.86 g/mol
Exact Mass357.09
IUPAC NameS-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-tert-butylcarbamothioate
SMILESCC(C)(C)NC(=O)Sc1ccc(Cl)cc1C(=O)NCCC(N)=O
InChIInChI=1S/C15H20ClN3O3S/c1-15(2,3)19-14(22)23-11-5-4-9(16)8-10(11)13(21)18-7-6-12(17)20/h4-5,8H,6-7H2,1-3H3,(H2,17,20)(H,18,21)(H,19,22)
InChIKeyWJABQFCCFOTGAP-UHFFFAOYSA-N
XLogP2.55
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-3-oxopropyl)-5-chloro-2-hydrazinylbenzamide
CID 62242503
N-[3-(tert-butylamino)-3-oxopropyl]-5-chloro-2-fluorobenzamide
CID 115609101
2-amino-N-(3-amino-3-oxopropyl)-4-chlorobenzamide
CID 43553064
N-(2-aminoethyl)-5-chloro-2-ethylsulfanylbenzamide;hydrochloride
CID 119384225
5-amino-N-(3-amino-3-oxopropyl)-2-methylbenzamide
CID 91141603
N-(5-amino-5-oxopentyl)-5-chloro-2-iodobenzamide
CID 103896306
N-(5-amino-5-oxopentyl)-5-chloro-2-hydrazinylbenzamide
CID 106241299
4-[(5-chloro-2-ethylsulfanylbenzoyl)amino]butanoic acid
CID 119352707
2-amino-5-chloro-N-(3,3-dimethylbutyl)benzamide
CID 115597357
N-[2-(tert-butylamino)-2-oxoethyl]-5-chloro-2-hydrazinylbenzamide
CID 115357292
N-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-5-chloro-2-ethylsulfanylbenzamide
CID 97006273
5-chloro-N-(3-chloro-2,2-dimethylpropyl)-2-methylbenzamide
CID 82890585

Frequently Asked Questions

What is the IUPAC name of S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-tert-butylcarbamothioate?
The IUPAC name of S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-tert-butylcarbamothioate (CID 504521) is S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-tert-butylcarbamothioate.
What is the SMILES notation for S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-tert-butylcarbamothioate?
The canonical SMILES for S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-tert-butylcarbamothioate is CC(C)(C)NC(=O)Sc1ccc(Cl)cc1C(=O)NCCC(N)=O.
What is the InChIKey of S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-tert-butylcarbamothioate?
The InChIKey is WJABQFCCFOTGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O3S/c1-15(2,3)19-14(22)23-11-5-4-9(16)8-10(11)13(21)18-7-6-12(17)20/h4-5,8H,6-7H2,1-3H3,(H2,17,20)(H,18,21)(H,19,22).
What are the key properties of S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-tert-butylcarbamothioate?
S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-tert-butylcarbamothioate has a molecular weight of 357.86 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(3-amino-3-oxopropyl)carbamoyl]-4-chlorophenyl] N-tert-butylcarbamothioate is sourced from PubChem (CID 504521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).