(2S)-2-(carbamoylamino)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide

C13H19N3O2S — CID 32710807

IUPAC(2S)-2-(carbamoylamino)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
SMILESCc1ccc(SCCNC(=O)[C@H](C)NC(N)=O)cc1
InChIInChI=1S/C13H19N3O2S/c1-9-3-5-11(6-4-9)19-8-7-15-12(17)10(2)16-13(14)18/h3-6,10H,7-8H2,1-2H3,(H,15,17)(H3,14,16,18)/t10-/m0/s1
InChIKeyPOSONVNWFKGNIU-JTQLQIEISA-N
MW281.38 g/mol
LogP1.26
Rot. Bonds6

About (2S)-2-(carbamoylamino)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide

(2S)-2-(carbamoylamino)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide (PubChem CID 32710807) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is (2S)-2-(carbamoylamino)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(carbamoylamino)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
PubChem CID32710807
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name(2S)-2-(carbamoylamino)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
SMILESCc1ccc(SCCNC(=O)[C@H](C)NC(N)=O)cc1
InChIInChI=1S/C13H19N3O2S/c1-9-3-5-11(6-4-9)19-8-7-15-12(17)10(2)16-13(14)18/h3-6,10H,7-8H2,1-2H3,(H,15,17)(H3,14,16,18)/t10-/m0/s1
InChIKeyPOSONVNWFKGNIU-JTQLQIEISA-N
XLogP1.26
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(carbamoylamino)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide?
The IUPAC name of (2S)-2-(carbamoylamino)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide (CID 32710807) is (2S)-2-(carbamoylamino)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide.
What is the SMILES notation for (2S)-2-(carbamoylamino)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide?
The canonical SMILES for (2S)-2-(carbamoylamino)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide is Cc1ccc(SCCNC(=O)[C@H](C)NC(N)=O)cc1.
What is the InChIKey of (2S)-2-(carbamoylamino)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide?
The InChIKey is POSONVNWFKGNIU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-9-3-5-11(6-4-9)19-8-7-15-12(17)10(2)16-13(14)18/h3-6,10H,7-8H2,1-2H3,(H,15,17)(H3,14,16,18)/t10-/m0/s1.
What are the key properties of (2S)-2-(carbamoylamino)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide?
(2S)-2-(carbamoylamino)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide has a molecular weight of 281.38 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(carbamoylamino)-N-[2-(4-methylphenyl)sulfanylethyl]propanamide is sourced from PubChem (CID 32710807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).