1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine

C20H33N5O2S — CID 111140403

IUPAC1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
SMILESC/N=C(\NCCCCN1CCN(c2ccccc2)CC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C20H33N5O2S/c1-21-20(23-18-9-16-28(26,27)17-18)22-10-5-6-11-24-12-14-25(15-13-24)19-7-3-2-4-8-19/h2-4,7-8,18H,5-6,9-17H2,1H3,(H2,21,22,23)
InChIKeyLGKQDJIEMNVYQO-UHFFFAOYSA-N
MW407.58 g/mol
LogP0.94
Rot. Bonds7

About 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine

1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine (PubChem CID 111140403) has the molecular formula C20H33N5O2S and a molecular weight of 407.58 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
PubChem CID111140403
Molecular FormulaC20H33N5O2S
Molecular Weight407.58 g/mol
Exact Mass407.24
IUPAC Name1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
SMILESC/N=C(\NCCCCN1CCN(c2ccccc2)CC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C20H33N5O2S/c1-21-20(23-18-9-16-28(26,27)17-18)22-10-5-6-11-24-12-14-25(15-13-24)19-7-3-2-4-8-19/h2-4,7-8,18H,5-6,9-17H2,1H3,(H2,21,22,23)
InChIKeyLGKQDJIEMNVYQO-UHFFFAOYSA-N
XLogP0.94
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-benzylpiperidin-1-yl)butyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111761116
2-methyl-1-[4-(4-phenylpiperazin-1-yl)butyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017977
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111909657
N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide
CID 110961147
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909654
2-methyl-1-(2-phenylethyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111134130
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine
CID 111141563
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111140754
1-[2-(azepan-1-yl)ethyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine;hydroiodide
CID 111142706
1-(cyclopropylmethyl)-2-methyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111869271
2-methyl-1-(3-methylbutyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110977848
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111910827

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine (CID 111140403) is 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine is C/N=C(\NCCCCN1CCN(c2ccccc2)CC1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine?
The InChIKey is LGKQDJIEMNVYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2S/c1-21-20(23-18-9-16-28(26,27)17-18)22-10-5-6-11-24-12-14-25(15-13-24)19-7-3-2-4-8-19/h2-4,7-8,18H,5-6,9-17H2,1H3,(H2,21,22,23).
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine?
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine has a molecular weight of 407.58 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 111140403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).