hexyl N-[1-(1-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]carbamate

C14H25N3O3S — CID 87927863

IUPAChexyl N-[1-(1-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
SMILESCCCCCCOC(=O)NC(CSC)C(=O)NC(C)C#N
InChIInChI=1S/C14H25N3O3S/c1-4-5-6-7-8-20-14(19)17-12(10-21-3)13(18)16-11(2)9-15/h11-12H,4-8,10H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyXRVZXMWZXYJHHH-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.05
Rot. Bonds10

About hexyl N-[1-(1-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]carbamate

hexyl N-[1-(1-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]carbamate (PubChem CID 87927863) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is hexyl N-[1-(1-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namehexyl N-[1-(1-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
PubChem CID87927863
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Namehexyl N-[1-(1-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
SMILESCCCCCCOC(=O)NC(CSC)C(=O)NC(C)C#N
InChIInChI=1S/C14H25N3O3S/c1-4-5-6-7-8-20-14(19)17-12(10-21-3)13(18)16-11(2)9-15/h11-12H,4-8,10H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyXRVZXMWZXYJHHH-UHFFFAOYSA-N
XLogP2.05
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(butoxycarbonylamino)-3-methylsulfanylpropanoic acid
CID 89488199
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
decyl 2-(ethoxycarbonylamino)-4-methylpentanoate
CID 6424356
(2S)-2-(hexoxycarbonylamino)propanoic acid
CID 139881168
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
octyl 2-(2-chloroethoxycarbonylamino)-4-methylsulfanylbutanoate
CID 91723917
hexadecyl 2-(propoxycarbonylamino)hexanoate
CID 91726017
pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 20837436
hexyl 3-(hexoxycarbonylamino)butanoate
CID 91729746
tetradecyl 2-(propoxycarbonylamino)propanoate
CID 6422780
decyl 2-(methoxycarbonylamino)-4-methylpentanoate
CID 6423225
heptyl 2-(2-chloroethoxycarbonylamino)-4-methylpentanoate
CID 91731679

Frequently Asked Questions

What is the IUPAC name of hexyl N-[1-(1-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of hexyl N-[1-(1-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]carbamate (CID 87927863) is hexyl N-[1-(1-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for hexyl N-[1-(1-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for hexyl N-[1-(1-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]carbamate is CCCCCCOC(=O)NC(CSC)C(=O)NC(C)C#N.
What is the InChIKey of hexyl N-[1-(1-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]carbamate?
The InChIKey is XRVZXMWZXYJHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3S/c1-4-5-6-7-8-20-14(19)17-12(10-21-3)13(18)16-11(2)9-15/h11-12H,4-8,10H2,1-3H3,(H,16,18)(H,17,19).
What are the key properties of hexyl N-[1-(1-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]carbamate?
hexyl N-[1-(1-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]carbamate has a molecular weight of 315.44 g/mol, XLogP of 2.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl N-[1-(1-cyanoethylamino)-3-methylsulfanyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 87927863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).