3-(4-phenylpiperazin-1-yl)propylcarbamodithioic acid

C14H21N3S2 — CID 88699307

IUPAC3-(4-phenylpiperazin-1-yl)propylcarbamodithioic acid
SMILESS=C(S)NCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C14H21N3S2/c18-14(19)15-7-4-8-16-9-11-17(12-10-16)13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2,(H2,15,18,19)
InChIKeyIKMHUMIWZBEMCJ-UHFFFAOYSA-N
MW295.48 g/mol
LogP2.00
Rot. Bonds5

About 3-(4-phenylpiperazin-1-yl)propylcarbamodithioic acid

3-(4-phenylpiperazin-1-yl)propylcarbamodithioic acid (PubChem CID 88699307) has the molecular formula C14H21N3S2 and a molecular weight of 295.48 g/mol. Its IUPAC name is 3-(4-phenylpiperazin-1-yl)propylcarbamodithioic acid.

Molecular Properties

Compound Name3-(4-phenylpiperazin-1-yl)propylcarbamodithioic acid
PubChem CID88699307
Molecular FormulaC14H21N3S2
Molecular Weight295.48 g/mol
Exact Mass295.12
IUPAC Name3-(4-phenylpiperazin-1-yl)propylcarbamodithioic acid
SMILESS=C(S)NCCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C14H21N3S2/c18-14(19)15-7-4-8-16-9-11-17(12-10-16)13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2,(H2,15,18,19)
InChIKeyIKMHUMIWZBEMCJ-UHFFFAOYSA-N
XLogP2.00
TPSA18.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.48
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415389
3-phenyl-N-[3-(4-phenylpiperazin-1-yl)propyl]propanamide
CID 42224470
N-[3-(4-phenylpiperazin-1-yl)propyl]-2-propan-2-ylsulfonylpropanamide
CID 55965939
3-amino-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride
CID 120504407
N-[3-oxo-3-[3-(4-phenylpiperazin-1-yl)propylamino]propyl]benzamide
CID 43071347
(2S)-2-amino-3,3-dimethyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide
CID 119901943
4-(4-chlorophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide
CID 55778311
4-(methoxymethyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 38448613
N'-(2-chlorophenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]oxamide
CID 42390241
1-(2-methoxyethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 110939950
1-(4-chlorophenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22430326
2-(cyclopropylmethylamino)-N-[3-(4-phenylpiperazin-1-yl)propyl]acetamide;trihydrochloride
CID 119901944

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylpiperazin-1-yl)propylcarbamodithioic acid?
The IUPAC name of 3-(4-phenylpiperazin-1-yl)propylcarbamodithioic acid (CID 88699307) is 3-(4-phenylpiperazin-1-yl)propylcarbamodithioic acid.
What is the SMILES notation for 3-(4-phenylpiperazin-1-yl)propylcarbamodithioic acid?
The canonical SMILES for 3-(4-phenylpiperazin-1-yl)propylcarbamodithioic acid is S=C(S)NCCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-(4-phenylpiperazin-1-yl)propylcarbamodithioic acid?
The InChIKey is IKMHUMIWZBEMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S2/c18-14(19)15-7-4-8-16-9-11-17(12-10-16)13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2,(H2,15,18,19).
What are the key properties of 3-(4-phenylpiperazin-1-yl)propylcarbamodithioic acid?
3-(4-phenylpiperazin-1-yl)propylcarbamodithioic acid has a molecular weight of 295.48 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylpiperazin-1-yl)propylcarbamodithioic acid is sourced from PubChem (CID 88699307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).