2-(N'-butyl-N-phenylcarbamimidoyl)sulfanylacetic acid;tridecane

C26H46N2O2S — CID 143224779

IUPAC2-(N'-butyl-N-phenylcarbamimidoyl)sulfanylacetic acid;tridecane
SMILESCCCC/N=C(/Nc1ccccc1)SCC(=O)O.CCCCCCCCCCCCC
InChIInChI=1S/C13H18N2O2S.C13H28/c1-2-3-9-14-13(18-10-12(16)17)15-11-7-5-4-6-8-11;1-3-5-7-9-11-13-12-10-8-6-4-2/h4-8H,2-3,9-10H2,1H3,(H,14,15)(H,16,17);3-13H2,1-2H3
InChIKeyNPLQQOPANAAAKF-UHFFFAOYSA-N
MW450.73 g/mol
LogP8.39
Rot. Bonds16

About 2-(N'-butyl-N-phenylcarbamimidoyl)sulfanylacetic acid;tridecane

2-(N'-butyl-N-phenylcarbamimidoyl)sulfanylacetic acid;tridecane (PubChem CID 143224779) has the molecular formula C26H46N2O2S and a molecular weight of 450.73 g/mol. Its IUPAC name is 2-(N'-butyl-N-phenylcarbamimidoyl)sulfanylacetic acid;tridecane.

Molecular Properties

Compound Name2-(N'-butyl-N-phenylcarbamimidoyl)sulfanylacetic acid;tridecane
PubChem CID143224779
Molecular FormulaC26H46N2O2S
Molecular Weight450.73 g/mol
Exact Mass450.33
IUPAC Name2-(N'-butyl-N-phenylcarbamimidoyl)sulfanylacetic acid;tridecane
SMILESCCCC/N=C(/Nc1ccccc1)SCC(=O)O.CCCCCCCCCCCCC
InChIInChI=1S/C13H18N2O2S.C13H28/c1-2-3-9-14-13(18-10-12(16)17)15-11-7-5-4-6-8-11;1-3-5-7-9-11-13-12-10-8-6-4-2/h4-8H,2-3,9-10H2,1H3,(H,14,15)(H,16,17);3-13H2,1-2H3
InChIKeyNPLQQOPANAAAKF-UHFFFAOYSA-N
XLogP8.39
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.73
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

S-heptyl N-phenylcarbamothioate
CID 118643411
2-dodecyl-1-phenylguanidine
CID 101076594
butyl N'-ethyl-N-(phenylcarbamoylamino)carbamimidothioate
CID 11833304
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
propyl N,N'-diheptyl-N-(phenylcarbamoyl)carbamimidothioate
CID 13083480
1-(octanoylamino)-3-phenylurea
CID 5130887
1-amino-2-pentyl-3-phenylguanidine
CID 116511896
1-dodecyl-3-phenylurea
CID 3697946
3-pentyl-N-phenylnonanamide
CID 155185761
N-[N-(4-bromophenyl)-N'-butylcarbamimidoyl]benzamide
CID 139243346
heptyl N-phenylcarbamodithioate
CID 86226187

Frequently Asked Questions

What is the IUPAC name of 2-(N'-butyl-N-phenylcarbamimidoyl)sulfanylacetic acid;tridecane?
The IUPAC name of 2-(N'-butyl-N-phenylcarbamimidoyl)sulfanylacetic acid;tridecane (CID 143224779) is 2-(N'-butyl-N-phenylcarbamimidoyl)sulfanylacetic acid;tridecane.
What is the SMILES notation for 2-(N'-butyl-N-phenylcarbamimidoyl)sulfanylacetic acid;tridecane?
The canonical SMILES for 2-(N'-butyl-N-phenylcarbamimidoyl)sulfanylacetic acid;tridecane is CCCC/N=C(/Nc1ccccc1)SCC(=O)O.CCCCCCCCCCCCC.
What is the InChIKey of 2-(N'-butyl-N-phenylcarbamimidoyl)sulfanylacetic acid;tridecane?
The InChIKey is NPLQQOPANAAAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S.C13H28/c1-2-3-9-14-13(18-10-12(16)17)15-11-7-5-4-6-8-11;1-3-5-7-9-11-13-12-10-8-6-4-2/h4-8H,2-3,9-10H2,1H3,(H,14,15)(H,16,17);3-13H2,1-2H3.
What are the key properties of 2-(N'-butyl-N-phenylcarbamimidoyl)sulfanylacetic acid;tridecane?
2-(N'-butyl-N-phenylcarbamimidoyl)sulfanylacetic acid;tridecane has a molecular weight of 450.73 g/mol, XLogP of 8.39, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N'-butyl-N-phenylcarbamimidoyl)sulfanylacetic acid;tridecane is sourced from PubChem (CID 143224779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).