2-iminotetradecane-1-thiol

C14H29NS — CID 167079244

IUPAC2-iminotetradecane-1-thiol
SMILES[H]/N=C(\CS)CCCCCCCCCCCC
InChIInChI=1S/C14H29NS/c1-2-3-4-5-6-7-8-9-10-11-12-14(15)13-16/h15-16H,2-13H2,1H3/b15-14-
InChIKeyBMUFAAWCFLULMS-PFONDFGASA-N
MW243.46 g/mol
LogP5.25
Rot. Bonds12

About 2-iminotetradecane-1-thiol

2-iminotetradecane-1-thiol (PubChem CID 167079244) has the molecular formula C14H29NS and a molecular weight of 243.46 g/mol. Its IUPAC name is 2-iminotetradecane-1-thiol.

Molecular Properties

Compound Name2-iminotetradecane-1-thiol
PubChem CID167079244
Molecular FormulaC14H29NS
Molecular Weight243.46 g/mol
Exact Mass243.20
IUPAC Name2-iminotetradecane-1-thiol
SMILES[H]/N=C(\CS)CCCCCCCCCCCC
InChIInChI=1S/C14H29NS/c1-2-3-4-5-6-7-8-9-10-11-12-14(15)13-16/h15-16H,2-13H2,1H3/b15-14-
InChIKeyBMUFAAWCFLULMS-PFONDFGASA-N
XLogP5.25
TPSA23.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500243.46
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-iminododecan-1-ol
CID 57239624
2-iminohexadecanal
CID 142761147
heptanimidoyl cyanide
CID 155128085
3-iminoheptanimidamide
CID 158715697
heptan-2-imine;propane;tungsten
CID 57359574
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
pentacosan-7-one
CID 54551687
heptyl octanimidate
CID 18721401

Frequently Asked Questions

What is the IUPAC name of 2-iminotetradecane-1-thiol?
The IUPAC name of 2-iminotetradecane-1-thiol (CID 167079244) is 2-iminotetradecane-1-thiol.
What is the SMILES notation for 2-iminotetradecane-1-thiol?
The canonical SMILES for 2-iminotetradecane-1-thiol is [H]/N=C(\CS)CCCCCCCCCCCC.
What is the InChIKey of 2-iminotetradecane-1-thiol?
The InChIKey is BMUFAAWCFLULMS-PFONDFGASA-N. The full InChI is InChI=1S/C14H29NS/c1-2-3-4-5-6-7-8-9-10-11-12-14(15)13-16/h15-16H,2-13H2,1H3/b15-14-.
What are the key properties of 2-iminotetradecane-1-thiol?
2-iminotetradecane-1-thiol has a molecular weight of 243.46 g/mol, XLogP of 5.25, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iminotetradecane-1-thiol is sourced from PubChem (CID 167079244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).