N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylpiperazin-4-ium-1-carbothioamide

C13H24N3S+ — CID 11919172

IUPACN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylpiperazin-4-ium-1-carbothioamide
SMILESC[NH+]1CCN(C(=S)N[C@H]2C[C@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C13H23N3S/c1-15-4-6-16(7-5-15)13(17)14-12-9-10-2-3-11(12)8-10/h10-12H,2-9H2,1H3,(H,14,17)/p+1/t10-,11+,12-/m0/s1
InChIKeyBMPRLRUJYVIOHZ-TUAOUCFPSA-O
MW254.42 g/mol
LogP-0.12
Rot. Bonds1

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

N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylpiperazin-4-ium-1-carbothioamide (PubChem CID 11919172) has the molecular formula C13H24N3S+ and a molecular weight of 254.42 g/mol. Its IUPAC name is N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylpiperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylpiperazin-4-ium-1-carbothioamide
PubChem CID11919172
Molecular FormulaC13H24N3S+
Molecular Weight254.42 g/mol
Exact Mass254.17
IUPAC NameN-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylpiperazin-4-ium-1-carbothioamide
SMILESC[NH+]1CCN(C(=S)N[C@H]2C[C@H]3CC[C@@H]2C3)CC1
InChIInChI=1S/C13H23N3S/c1-15-4-6-16(7-5-15)13(17)14-12-9-10-2-3-11(12)8-10/h10-12H,2-9H2,1H3,(H,14,17)/p+1/t10-,11+,12-/m0/s1
InChIKeyBMPRLRUJYVIOHZ-TUAOUCFPSA-O
XLogP-0.12
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylpiperazin-4-ium-1-carbothioamide?
The IUPAC name of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylpiperazin-4-ium-1-carbothioamide (CID 11919172) is N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylpiperazin-4-ium-1-carbothioamide.
What is the SMILES notation for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylpiperazin-4-ium-1-carbothioamide?
The canonical SMILES for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylpiperazin-4-ium-1-carbothioamide is C[NH+]1CCN(C(=S)N[C@H]2C[C@H]3CC[C@@H]2C3)CC1.
What is the InChIKey of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylpiperazin-4-ium-1-carbothioamide?
The InChIKey is BMPRLRUJYVIOHZ-TUAOUCFPSA-O. The full InChI is InChI=1S/C13H23N3S/c1-15-4-6-16(7-5-15)13(17)14-12-9-10-2-3-11(12)8-10/h10-12H,2-9H2,1H3,(H,14,17)/p+1/t10-,11+,12-/m0/s1.
What are the key properties of N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylpiperazin-4-ium-1-carbothioamide?
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylpiperazin-4-ium-1-carbothioamide has a molecular weight of 254.42 g/mol, XLogP of -0.12, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methylpiperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 11919172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).