N-phenyloctanethioamide

C14H21NS — CID 3767527

IUPACN-phenyloctanethioamide
SMILESCCCCCCCC(=S)Nc1ccccc1
InChIInChI=1S/C14H21NS/c1-2-3-4-5-9-12-14(16)15-13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3,(H,15,16)
InChIKeyIKJBDOUBKSPDKV-UHFFFAOYSA-N
MW235.40 g/mol
LogP4.79
Rot. Bonds7

About N-phenyloctanethioamide

N-phenyloctanethioamide (PubChem CID 3767527) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is N-phenyloctanethioamide.

Molecular Properties

Compound NameN-phenyloctanethioamide
PubChem CID3767527
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC NameN-phenyloctanethioamide
SMILESCCCCCCCC(=S)Nc1ccccc1
InChIInChI=1S/C14H21NS/c1-2-3-4-5-9-12-14(16)15-13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3,(H,15,16)
InChIKeyIKJBDOUBKSPDKV-UHFFFAOYSA-N
XLogP4.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 54.79
H-Bond Donors ≤ 51
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

N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
heptyl N-phenylcarbamodithioate
CID 86226187
nonyl N-phenylcarbamodithioate
CID 12948617
formamide;N-phenylheptanamide
CID 143464966
5-oxo-N-phenylheptadecanamide
CID 3308902
1-(octanoylamino)-3-phenylurea
CID 5130887
4-(dodecanoylamino)-N-phenylbenzamide
CID 5109500
1-dodecyl-3-phenylurea
CID 3697946
N-[(E)-undecan-2-ylideneamino]aniline
CID 5356948
1-phenyl-3-[(E)-1-phenylhexylideneamino]thiourea
CID 6391805
1-[(Z)-octadec-9-enyl]-3-phenylthiourea
CID 155242561

Frequently Asked Questions

What is the IUPAC name of N-phenyloctanethioamide?
The IUPAC name of N-phenyloctanethioamide (CID 3767527) is N-phenyloctanethioamide.
What is the SMILES notation for N-phenyloctanethioamide?
The canonical SMILES for N-phenyloctanethioamide is CCCCCCCC(=S)Nc1ccccc1.
What is the InChIKey of N-phenyloctanethioamide?
The InChIKey is IKJBDOUBKSPDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-2-3-4-5-9-12-14(16)15-13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3,(H,15,16).
What are the key properties of N-phenyloctanethioamide?
N-phenyloctanethioamide has a molecular weight of 235.40 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyloctanethioamide is sourced from PubChem (CID 3767527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).