N-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide

C14H22N4S — CID 19293444

IUPACN-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
SMILESCCCNC(=S)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C14H22N4S/c1-2-5-16-14(19)18-9-7-17(8-10-18)12-13-4-3-6-15-11-13/h3-4,6,11H,2,5,7-10,12H2,1H3,(H,16,19)
InChIKeyFXYUPPJPUISSOJ-UHFFFAOYSA-N
MW278.42 g/mol
LogP1.48
Rot. Bonds4

About N-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide

N-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide (PubChem CID 19293444) has the molecular formula C14H22N4S and a molecular weight of 278.42 g/mol. Its IUPAC name is N-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
PubChem CID19293444
Molecular FormulaC14H22N4S
Molecular Weight278.42 g/mol
Exact Mass278.16
IUPAC NameN-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
SMILESCCCNC(=S)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C14H22N4S/c1-2-5-16-14(19)18-9-7-17(8-10-18)12-13-4-3-6-15-11-13/h3-4,6,11H,2,5,7-10,12H2,1H3,(H,16,19)
InChIKeyFXYUPPJPUISSOJ-UHFFFAOYSA-N
XLogP1.48
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 47139414
N-(2,5-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293442
N-(3-ethylphenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 23823523
N-naphthalen-1-yl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293421
4-(2-phenylethyl)-N-propylpiperazine-1-carbothioamide
CID 2225307
4-[2-(dimethylamino)ethyl]-N-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 63401965
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293480
4-(furan-2-ylmethyl)-N-propylpiperazine-1-carbothioamide
CID 19293379
4-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide
CID 19291660
N-(2-methylpropyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 47238319
N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293452
4-(naphthalen-1-ylmethyl)-N-propylpiperazine-1-carbothioamide
CID 9097497

Frequently Asked Questions

What is the IUPAC name of N-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of N-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide (CID 19293444) is N-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide is CCCNC(=S)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of N-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is FXYUPPJPUISSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4S/c1-2-5-16-14(19)18-9-7-17(8-10-18)12-13-4-3-6-15-11-13/h3-4,6,11H,2,5,7-10,12H2,1H3,(H,16,19).
What are the key properties of N-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide?
N-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 278.42 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19293444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).