2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide

C12H15ClFN3O2S — CID 3943573

IUPAC2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
SMILESCSCCC(NC(N)=O)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFN3O2S/c1-20-5-4-10(17-12(15)19)11(18)16-7-2-3-9(14)8(13)6-7/h2-3,6,10H,4-5H2,1H3,(H,16,18)(H3,15,17,19)
InChIKeyLACGSTSCHBQDGW-UHFFFAOYSA-N
MW319.79 g/mol
LogP2.21
Rot. Bonds6

About 2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide

2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide (PubChem CID 3943573) has the molecular formula C12H15ClFN3O2S and a molecular weight of 319.79 g/mol. Its IUPAC name is 2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
PubChem CID3943573
Molecular FormulaC12H15ClFN3O2S
Molecular Weight319.79 g/mol
Exact Mass319.06
IUPAC Name2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide
SMILESCSCCC(NC(N)=O)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFN3O2S/c1-20-5-4-10(17-12(15)19)11(18)16-7-2-3-9(14)8(13)6-7/h2-3,6,10H,4-5H2,1H3,(H,16,18)(H3,15,17,19)
InChIKeyLACGSTSCHBQDGW-UHFFFAOYSA-N
XLogP2.21
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide?
The IUPAC name of 2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide (CID 3943573) is 2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for 2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide is CSCCC(NC(N)=O)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide?
The InChIKey is LACGSTSCHBQDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3O2S/c1-20-5-4-10(17-12(15)19)11(18)16-7-2-3-9(14)8(13)6-7/h2-3,6,10H,4-5H2,1H3,(H,16,18)(H3,15,17,19).
What are the key properties of 2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide?
2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide has a molecular weight of 319.79 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 3943573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).