1-propylpiperidine-4-carbothioamide

C9H18N2S — CID 39237916

IUPAC1-propylpiperidine-4-carbothioamide
SMILESCCCN1CCC(C(N)=S)CC1
InChIInChI=1S/C9H18N2S/c1-2-5-11-6-3-8(4-7-11)9(10)12/h8H,2-7H2,1H3,(H2,10,12)
InChIKeyVUSHRPTWKQZSTM-UHFFFAOYSA-N
MW186.32 g/mol
LogP1.39
Rot. Bonds3

About 1-propylpiperidine-4-carbothioamide

1-propylpiperidine-4-carbothioamide (PubChem CID 39237916) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 1-propylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name1-propylpiperidine-4-carbothioamide
PubChem CID39237916
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name1-propylpiperidine-4-carbothioamide
SMILESCCCN1CCC(C(N)=S)CC1
InChIInChI=1S/C9H18N2S/c1-2-5-11-6-3-8(4-7-11)9(10)12/h8H,2-7H2,1H3,(H2,10,12)
InChIKeyVUSHRPTWKQZSTM-UHFFFAOYSA-N
XLogP1.39
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-propylpiperidine-4-carboxamide
CID 18678413
1-[3-(dimethylamino)propyl]piperidine-4-carbothioamide
CID 114525377
1-(cyclobutylmethyl)piperidine-4-carbothioamide
CID 65458520
1-[2-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carbothioamide
CID 103002659
(3S)-1-(1-propylpiperidin-4-yl)piperidine-3-carboxamide
CID 30982597
1-octadecylpiperidine-4-carboxamide
CID 4134920
N-hydroxy-1-propylpiperidine-4-carboxamide;hydrochloride
CID 141032526
ethyl 2-(4-carbamothioylpiperidin-1-yl)butanoate
CID 64662354
2-[(1-propylpiperidin-4-yl)amino]propanamide
CID 43401252
1-butylsulfonylpiperidine-4-carbothioamide
CID 39364305
1-propyl-4-[(1-propylpiperidin-4-yl)methyl]piperidine
CID 172611487
N'-hydroxy-1-pentylpiperidine-4-carboximidamide
CID 77038507

Frequently Asked Questions

What is the IUPAC name of 1-propylpiperidine-4-carbothioamide?
The IUPAC name of 1-propylpiperidine-4-carbothioamide (CID 39237916) is 1-propylpiperidine-4-carbothioamide.
What is the SMILES notation for 1-propylpiperidine-4-carbothioamide?
The canonical SMILES for 1-propylpiperidine-4-carbothioamide is CCCN1CCC(C(N)=S)CC1.
What is the InChIKey of 1-propylpiperidine-4-carbothioamide?
The InChIKey is VUSHRPTWKQZSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-2-5-11-6-3-8(4-7-11)9(10)12/h8H,2-7H2,1H3,(H2,10,12).
What are the key properties of 1-propylpiperidine-4-carbothioamide?
1-propylpiperidine-4-carbothioamide has a molecular weight of 186.32 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylpiperidine-4-carbothioamide is sourced from PubChem (CID 39237916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).