4-(2-phenylethyl)-N-propylpiperazine-1-carbothioamide

C16H25N3S — CID 2225307

IUPAC4-(2-phenylethyl)-N-propylpiperazine-1-carbothioamide
SMILESCCCNC(=S)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C16H25N3S/c1-2-9-17-16(20)19-13-11-18(12-14-19)10-8-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3,(H,17,20)
InChIKeyJVOMLOLMFXVAJY-UHFFFAOYSA-N
MW291.46 g/mol
LogP2.13
Rot. Bonds5

About 4-(2-phenylethyl)-N-propylpiperazine-1-carbothioamide

4-(2-phenylethyl)-N-propylpiperazine-1-carbothioamide (PubChem CID 2225307) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 4-(2-phenylethyl)-N-propylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-phenylethyl)-N-propylpiperazine-1-carbothioamide
PubChem CID2225307
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name4-(2-phenylethyl)-N-propylpiperazine-1-carbothioamide
SMILESCCCNC(=S)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C16H25N3S/c1-2-9-17-16(20)19-13-11-18(12-14-19)10-8-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3,(H,17,20)
InChIKeyJVOMLOLMFXVAJY-UHFFFAOYSA-N
XLogP2.13
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 52.13
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

4-(2-phenylethyl)-N-propylpiperazin-4-ium-1-carbothioamide
CID 2225306
N-[(4-methoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carbothioamide
CID 3372848
N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazine-1-carbothioamide
CID 1245943
4-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide
CID 19291660
4-(naphthalen-1-ylmethyl)-N-propylpiperazine-1-carbothioamide
CID 9097497
4-[(2,3-difluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 19574397
methyl 4-(2-phenylethyl)piperazine-1-carboxylate
CID 1246166
N-(2-phenylethyl)thiomorpholine-4-carbothioamide
CID 3686189
4-(furan-2-ylmethyl)-N-propylpiperazine-1-carbothioamide
CID 19293379
benzyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate
CID 118725427
2-[[1-(2-phenylethyl)piperidin-4-yl]amino]-N-propylacetamide
CID 119164761
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-propylpiperazine-1-carbothioamide
CID 2954701

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethyl)-N-propylpiperazine-1-carbothioamide?
The IUPAC name of 4-(2-phenylethyl)-N-propylpiperazine-1-carbothioamide (CID 2225307) is 4-(2-phenylethyl)-N-propylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-phenylethyl)-N-propylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(2-phenylethyl)-N-propylpiperazine-1-carbothioamide is CCCNC(=S)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of 4-(2-phenylethyl)-N-propylpiperazine-1-carbothioamide?
The InChIKey is JVOMLOLMFXVAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-2-9-17-16(20)19-13-11-18(12-14-19)10-8-15-6-4-3-5-7-15/h3-7H,2,8-14H2,1H3,(H,17,20).
What are the key properties of 4-(2-phenylethyl)-N-propylpiperazine-1-carbothioamide?
4-(2-phenylethyl)-N-propylpiperazine-1-carbothioamide has a molecular weight of 291.46 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethyl)-N-propylpiperazine-1-carbothioamide is sourced from PubChem (CID 2225307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).