N-benzyl-N-hexylmethanethioamide

C14H21NS — CID 54136238

IUPACN-benzyl-N-hexylmethanethioamide
SMILESCCCCCCN(C=S)Cc1ccccc1
InChIInChI=1S/C14H21NS/c1-2-3-4-8-11-15(13-16)12-14-9-6-5-7-10-14/h5-7,9-10,13H,2-4,8,11-12H2,1H3
InChIKeyMFXVZHRISFESRA-UHFFFAOYSA-N
MW235.40 g/mol
LogP4.03
Rot. Bonds8

About N-benzyl-N-hexylmethanethioamide

N-benzyl-N-hexylmethanethioamide (PubChem CID 54136238) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is N-benzyl-N-hexylmethanethioamide.

Molecular Properties

Compound NameN-benzyl-N-hexylmethanethioamide
PubChem CID54136238
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC NameN-benzyl-N-hexylmethanethioamide
SMILESCCCCCCN(C=S)Cc1ccccc1
InChIInChI=1S/C14H21NS/c1-2-3-4-8-11-15(13-16)12-14-9-6-5-7-10-14/h5-7,9-10,13H,2-4,8,11-12H2,1H3
InChIKeyMFXVZHRISFESRA-UHFFFAOYSA-N
XLogP4.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-hexylmethanethioamide?
The IUPAC name of N-benzyl-N-hexylmethanethioamide (CID 54136238) is N-benzyl-N-hexylmethanethioamide.
What is the SMILES notation for N-benzyl-N-hexylmethanethioamide?
The canonical SMILES for N-benzyl-N-hexylmethanethioamide is CCCCCCN(C=S)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-hexylmethanethioamide?
The InChIKey is MFXVZHRISFESRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-2-3-4-8-11-15(13-16)12-14-9-6-5-7-10-14/h5-7,9-10,13H,2-4,8,11-12H2,1H3.
What are the key properties of N-benzyl-N-hexylmethanethioamide?
N-benzyl-N-hexylmethanethioamide has a molecular weight of 235.40 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-hexylmethanethioamide is sourced from PubChem (CID 54136238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).