2-(carbamoylamino)-4-methylsulfanyl-N-(1-thiophen-2-ylethyl)butanamide

C12H19N3O2S2 — CID 47098781

IUPAC2-(carbamoylamino)-4-methylsulfanyl-N-(1-thiophen-2-ylethyl)butanamide
SMILESCSCCC(NC(N)=O)C(=O)NC(C)c1cccs1
InChIInChI=1S/C12H19N3O2S2/c1-8(10-4-3-6-19-10)14-11(16)9(5-7-18-2)15-12(13)17/h3-4,6,8-9H,5,7H2,1-2H3,(H,14,16)(H3,13,15,17)
InChIKeyNBZXMPOSZJOKGO-UHFFFAOYSA-N
MW301.44 g/mol
LogP1.72
Rot. Bonds7

About 2-(carbamoylamino)-4-methylsulfanyl-N-(1-thiophen-2-ylethyl)butanamide

2-(carbamoylamino)-4-methylsulfanyl-N-(1-thiophen-2-ylethyl)butanamide (PubChem CID 47098781) has the molecular formula C12H19N3O2S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 2-(carbamoylamino)-4-methylsulfanyl-N-(1-thiophen-2-ylethyl)butanamide.

Molecular Properties

Compound Name2-(carbamoylamino)-4-methylsulfanyl-N-(1-thiophen-2-ylethyl)butanamide
PubChem CID47098781
Molecular FormulaC12H19N3O2S2
Molecular Weight301.44 g/mol
Exact Mass301.09
IUPAC Name2-(carbamoylamino)-4-methylsulfanyl-N-(1-thiophen-2-ylethyl)butanamide
SMILESCSCCC(NC(N)=O)C(=O)NC(C)c1cccs1
InChIInChI=1S/C12H19N3O2S2/c1-8(10-4-3-6-19-10)14-11(16)9(5-7-18-2)15-12(13)17/h3-4,6,8-9H,5,7H2,1-2H3,(H,14,16)(H3,13,15,17)
InChIKeyNBZXMPOSZJOKGO-UHFFFAOYSA-N
XLogP1.72
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-methylsulfanyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid
CID 104909910
N-[1-(2-bromophenyl)ethyl]-2-(carbamoylamino)-4-methylsulfanylbutanamide
CID 55335702
5-amino-2-methyl-N-[(1R)-1-thiophen-2-ylethyl]pentanamide
CID 104685412
N-[1-(1-benzofuran-2-yl)ethyl]-2-(carbamoylamino)-4-methylsulfanylbutanamide
CID 78811549
2-(carbamoylamino)-N-[1-(2,4-dichlorophenyl)ethyl]-4-methylsulfanylbutanamide
CID 78772972
2-(aminomethyl)-N-[(1S)-1-thiophen-2-ylethyl]pentanamide
CID 81407804
(2S)-2-(carbamoylamino)-N-(4-methylphenyl)-4-methylsulfanylbutanamide
CID 2455996
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-thiophen-2-ylpropanoic acid
CID 61179534
(2S)-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-hydroxybutanoic acid
CID 107822215
4-amino-2-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 43171450
[(2S)-1-[2-(2-fluorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]urea
CID 9402593
(2R)-2-(carbamoylamino)-N-(3,4-dimethylphenyl)-4-methylsulfanylbutanamide
CID 9416153

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-4-methylsulfanyl-N-(1-thiophen-2-ylethyl)butanamide?
The IUPAC name of 2-(carbamoylamino)-4-methylsulfanyl-N-(1-thiophen-2-ylethyl)butanamide (CID 47098781) is 2-(carbamoylamino)-4-methylsulfanyl-N-(1-thiophen-2-ylethyl)butanamide.
What is the SMILES notation for 2-(carbamoylamino)-4-methylsulfanyl-N-(1-thiophen-2-ylethyl)butanamide?
The canonical SMILES for 2-(carbamoylamino)-4-methylsulfanyl-N-(1-thiophen-2-ylethyl)butanamide is CSCCC(NC(N)=O)C(=O)NC(C)c1cccs1.
What is the InChIKey of 2-(carbamoylamino)-4-methylsulfanyl-N-(1-thiophen-2-ylethyl)butanamide?
The InChIKey is NBZXMPOSZJOKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S2/c1-8(10-4-3-6-19-10)14-11(16)9(5-7-18-2)15-12(13)17/h3-4,6,8-9H,5,7H2,1-2H3,(H,14,16)(H3,13,15,17).
What are the key properties of 2-(carbamoylamino)-4-methylsulfanyl-N-(1-thiophen-2-ylethyl)butanamide?
2-(carbamoylamino)-4-methylsulfanyl-N-(1-thiophen-2-ylethyl)butanamide has a molecular weight of 301.44 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-4-methylsulfanyl-N-(1-thiophen-2-ylethyl)butanamide is sourced from PubChem (CID 47098781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).