molecular hydrogen;(2-propylsulfanylacetyl)carbamic acid

C6H13NO3S — CID 143815068

IUPACmolecular hydrogen;(2-propylsulfanylacetyl)carbamic acid
SMILESCCCSCC(=O)NC(=O)O.[H][H]
InChIInChI=1S/C6H11NO3S.H2/c1-2-3-11-4-5(8)7-6(9)10;/h2-4H2,1H3,(H,7,8)(H,9,10);1H
InChIKeyZTBGGIPUNOIYCI-UHFFFAOYSA-N
MW179.24 g/mol
LogP1.17
Rot. Bonds4

About molecular hydrogen;(2-propylsulfanylacetyl)carbamic acid

molecular hydrogen;(2-propylsulfanylacetyl)carbamic acid (PubChem CID 143815068) has the molecular formula C6H13NO3S and a molecular weight of 179.24 g/mol. Its IUPAC name is molecular hydrogen;(2-propylsulfanylacetyl)carbamic acid.

Molecular Properties

Compound Namemolecular hydrogen;(2-propylsulfanylacetyl)carbamic acid
PubChem CID143815068
Molecular FormulaC6H13NO3S
Molecular Weight179.24 g/mol
Exact Mass179.06
IUPAC Namemolecular hydrogen;(2-propylsulfanylacetyl)carbamic acid
SMILESCCCSCC(=O)NC(=O)O.[H][H]
InChIInChI=1S/C6H11NO3S.H2/c1-2-3-11-4-5(8)7-6(9)10;/h2-4H2,1H3,(H,7,8)(H,9,10);1H
InChIKeyZTBGGIPUNOIYCI-UHFFFAOYSA-N
XLogP1.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-propylsulfanylacetyl)amino]ethyl]propanamide
CID 168959566
4-methyl-2-[(2-propylsulfanylacetyl)amino]pentanoic acid
CID 115730461
N-(2-ethyl-2-hydroxybutyl)-2-propylsulfanylacetamide
CID 111463255
3-[methyl-(2-propylsulfanylacetyl)amino]propanoic acid
CID 115731280
N-[3-(aminomethyl)pentan-3-yl]-2-propylsulfanylacetamide
CID 119569993
N-(1-amino-2,3-dimethylbutan-2-yl)-2-propylsulfanylacetamide
CID 119606876
(2S)-2-phenyl-2-[(2-propylsulfanylacetyl)amino]acetic acid
CID 119372714
2-(3-hydroxypropylsulfanyl)-N-(propylcarbamoyl)acetamide
CID 66116132
N-(3-methyl-2-pyridinyl)-2-propylsulfanylacetamide
CID 52671364
2-propylsulfanyl-N-(2,4,6-trimethyl-3-pyridinyl)acetamide
CID 87024291
2-pentylsulfanylacetohydrazide
CID 107760927
2-butylsulfanyl-N-(2-methylprop-2-enyl)acetamide
CID 114618404

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;(2-propylsulfanylacetyl)carbamic acid?
The IUPAC name of molecular hydrogen;(2-propylsulfanylacetyl)carbamic acid (CID 143815068) is molecular hydrogen;(2-propylsulfanylacetyl)carbamic acid.
What is the SMILES notation for molecular hydrogen;(2-propylsulfanylacetyl)carbamic acid?
The canonical SMILES for molecular hydrogen;(2-propylsulfanylacetyl)carbamic acid is CCCSCC(=O)NC(=O)O.[H][H].
What is the InChIKey of molecular hydrogen;(2-propylsulfanylacetyl)carbamic acid?
The InChIKey is ZTBGGIPUNOIYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3S.H2/c1-2-3-11-4-5(8)7-6(9)10;/h2-4H2,1H3,(H,7,8)(H,9,10);1H.
What are the key properties of molecular hydrogen;(2-propylsulfanylacetyl)carbamic acid?
molecular hydrogen;(2-propylsulfanylacetyl)carbamic acid has a molecular weight of 179.24 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;(2-propylsulfanylacetyl)carbamic acid is sourced from PubChem (CID 143815068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).