2-(benzylcarbamothioylamino)hexanoic acid

C14H20N2O2S — CID 44828290

IUPAC2-(benzylcarbamothioylamino)hexanoic acid
SMILESCCCCC(NC(=S)NCc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O2S/c1-2-3-9-12(13(17)18)16-14(19)15-10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyBUIXJEYJSQVRBF-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.29
Rot. Bonds7

About 2-(benzylcarbamothioylamino)hexanoic acid

2-(benzylcarbamothioylamino)hexanoic acid (PubChem CID 44828290) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-(benzylcarbamothioylamino)hexanoic acid.

Molecular Properties

Compound Name2-(benzylcarbamothioylamino)hexanoic acid
PubChem CID44828290
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2-(benzylcarbamothioylamino)hexanoic acid
SMILESCCCCC(NC(=S)NCc1ccccc1)C(=O)O
InChIInChI=1S/C14H20N2O2S/c1-2-3-9-12(13(17)18)16-14(19)15-10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyBUIXJEYJSQVRBF-UHFFFAOYSA-N
XLogP2.29
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(benzylamino)hexanoic acid
CID 129366307
(2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 107145439
2-(benzylamino)nonanoic acid
CID 54889620
2-(2-phenylmethoxypropanoylamino)hexanoic acid
CID 43469799
(2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid
CID 107143903
(2S)-2,6-bis(dodecylcarbamothioylamino)hexanoic acid
CID 102087999
1-benzyl-3-(hexanoylamino)thiourea
CID 40511757
1-benzyl-3-undecylthiourea
CID 19651318
2-(1-phenylpropan-2-ylamino)hexanoic acid
CID 103250487
(2S)-2-[(2-anilinoacetyl)amino]hexanoic acid
CID 70096044
2-[(2-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 61413925
1-benzyl-3-(1-phenylpropyl)thiourea
CID 19675340

Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamothioylamino)hexanoic acid?
The IUPAC name of 2-(benzylcarbamothioylamino)hexanoic acid (CID 44828290) is 2-(benzylcarbamothioylamino)hexanoic acid.
What is the SMILES notation for 2-(benzylcarbamothioylamino)hexanoic acid?
The canonical SMILES for 2-(benzylcarbamothioylamino)hexanoic acid is CCCCC(NC(=S)NCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzylcarbamothioylamino)hexanoic acid?
The InChIKey is BUIXJEYJSQVRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-3-9-12(13(17)18)16-14(19)15-10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-(benzylcarbamothioylamino)hexanoic acid?
2-(benzylcarbamothioylamino)hexanoic acid has a molecular weight of 280.39 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamothioylamino)hexanoic acid is sourced from PubChem (CID 44828290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).