N-[(1S)-1-phenylethyl]piperidine-1-carbothioamide

C14H20N2S — CID 40554094

IUPACN-[(1S)-1-phenylethyl]piperidine-1-carbothioamide
SMILESC[C@H](NC(=S)N1CCCCC1)c1ccccc1
InChIInChI=1S/C14H20N2S/c1-12(13-8-4-2-5-9-13)15-14(17)16-10-6-3-7-11-16/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,15,17)/t12-/m0/s1
InChIKeyMMXFKXRSPLIZGU-LBPRGKRZSA-N
MW248.40 g/mol
LogP3.11
Rot. Bonds2

About N-[(1S)-1-phenylethyl]piperidine-1-carbothioamide

N-[(1S)-1-phenylethyl]piperidine-1-carbothioamide (PubChem CID 40554094) has the molecular formula C14H20N2S and a molecular weight of 248.40 g/mol. Its IUPAC name is N-[(1S)-1-phenylethyl]piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(1S)-1-phenylethyl]piperidine-1-carbothioamide
PubChem CID40554094
Molecular FormulaC14H20N2S
Molecular Weight248.40 g/mol
Exact Mass248.13
IUPAC NameN-[(1S)-1-phenylethyl]piperidine-1-carbothioamide
SMILESC[C@H](NC(=S)N1CCCCC1)c1ccccc1
InChIInChI=1S/C14H20N2S/c1-12(13-8-4-2-5-9-13)15-14(17)16-10-6-3-7-11-16/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,15,17)/t12-/m0/s1
InChIKeyMMXFKXRSPLIZGU-LBPRGKRZSA-N
XLogP3.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.40
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-N-[(1R)-1-phenylethyl]piperazin-4-ium-1-carbothioamide
CID 7130343
N-(1-phenylethyl)pyrrolidine-1-carboxamide
CID 108987850
2-oxo-N-(1-phenylethyl)-2-piperidin-1-ylacetamide
CID 108507850
4-[(2,6-dichlorophenyl)methyl]-N-(1-phenylethyl)piperazine-1-carbothioamide
CID 17374587
4-(3-chlorophenyl)-N-(1-phenylethyl)piperazine-1-carbothioamide
CID 19654606
(2S)-N-[(1S)-1-phenylethyl]-2-pyridin-4-ylazepane-1-carbothioamide
CID 97021175
N-[(1R)-1-phenylethyl]-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carbothioamide
CID 95571301
1-(1-phenylethyl)-3-(2-piperidin-1-ylethyl)thiourea
CID 2970670
1-(azepane-1-carbonyl)-N-(1-phenylethyl)cyclopropane-1-carboxamide
CID 108975396
1,3-bis[(1R)-1-phenylethyl]thiourea
CID 11818469
N,N'-bis[(1S)-1-phenylethyl]ethanedithioamide
CID 101046425
1-[(1S)-1-phenylethyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100784634

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-phenylethyl]piperidine-1-carbothioamide?
The IUPAC name of N-[(1S)-1-phenylethyl]piperidine-1-carbothioamide (CID 40554094) is N-[(1S)-1-phenylethyl]piperidine-1-carbothioamide.
What is the SMILES notation for N-[(1S)-1-phenylethyl]piperidine-1-carbothioamide?
The canonical SMILES for N-[(1S)-1-phenylethyl]piperidine-1-carbothioamide is C[C@H](NC(=S)N1CCCCC1)c1ccccc1.
What is the InChIKey of N-[(1S)-1-phenylethyl]piperidine-1-carbothioamide?
The InChIKey is MMXFKXRSPLIZGU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2S/c1-12(13-8-4-2-5-9-13)15-14(17)16-10-6-3-7-11-16/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H,15,17)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-phenylethyl]piperidine-1-carbothioamide?
N-[(1S)-1-phenylethyl]piperidine-1-carbothioamide has a molecular weight of 248.40 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-phenylethyl]piperidine-1-carbothioamide is sourced from PubChem (CID 40554094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).