N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylpiperazine-1-carbothioamide

C14H25N3S — CID 7942153

IUPACN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylpiperazine-1-carbothioamide
SMILESCCN1CCN(C(=S)N[C@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C14H25N3S/c1-2-16-5-7-17(8-6-16)14(18)15-13-10-11-3-4-12(13)9-11/h11-13H,2-10H2,1H3,(H,15,18)/t11-,12-,13-/m0/s1
InChIKeyLBWDAMLKIXNBIS-AVGNSLFASA-N
MW267.44 g/mol
LogP1.69
Rot. Bonds2

About N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylpiperazine-1-carbothioamide

N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylpiperazine-1-carbothioamide (PubChem CID 7942153) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylpiperazine-1-carbothioamide
PubChem CID7942153
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC NameN-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylpiperazine-1-carbothioamide
SMILESCCN1CCN(C(=S)N[C@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C14H25N3S/c1-2-16-5-7-17(8-6-16)14(18)15-13-10-11-3-4-12(13)9-11/h11-13H,2-10H2,1H3,(H,15,18)/t11-,12-,13-/m0/s1
InChIKeyLBWDAMLKIXNBIS-AVGNSLFASA-N
XLogP1.69
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylpiperazine-1-carbothioamide?
The IUPAC name of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylpiperazine-1-carbothioamide (CID 7942153) is N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylpiperazine-1-carbothioamide?
The canonical SMILES for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylpiperazine-1-carbothioamide is CCN1CCN(C(=S)N[C@H]2C[C@H]3CC[C@H]2C3)CC1.
What is the InChIKey of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylpiperazine-1-carbothioamide?
The InChIKey is LBWDAMLKIXNBIS-AVGNSLFASA-N. The full InChI is InChI=1S/C14H25N3S/c1-2-16-5-7-17(8-6-16)14(18)15-13-10-11-3-4-12(13)9-11/h11-13H,2-10H2,1H3,(H,15,18)/t11-,12-,13-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylpiperazine-1-carbothioamide?
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylpiperazine-1-carbothioamide has a molecular weight of 267.44 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-ethylpiperazine-1-carbothioamide is sourced from PubChem (CID 7942153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).