2-amino-5-(3-piperazin-1-ylbutyl)benzenethiol

C14H23N3S — CID 116998469

IUPAC2-amino-5-(3-piperazin-1-ylbutyl)benzenethiol
SMILESCC(CCc1ccc(N)c(S)c1)N1CCNCC1
InChIInChI=1S/C14H23N3S/c1-11(17-8-6-16-7-9-17)2-3-12-4-5-13(15)14(18)10-12/h4-5,10-11,16,18H,2-3,6-9,15H2,1H3
InChIKeyFQPYKKDAKDVBMB-UHFFFAOYSA-N
MW265.43 g/mol
LogP1.78
Rot. Bonds4

About 2-amino-5-(3-piperazin-1-ylbutyl)benzenethiol

2-amino-5-(3-piperazin-1-ylbutyl)benzenethiol (PubChem CID 116998469) has the molecular formula C14H23N3S and a molecular weight of 265.43 g/mol. Its IUPAC name is 2-amino-5-(3-piperazin-1-ylbutyl)benzenethiol.

Molecular Properties

Compound Name2-amino-5-(3-piperazin-1-ylbutyl)benzenethiol
PubChem CID116998469
Molecular FormulaC14H23N3S
Molecular Weight265.43 g/mol
Exact Mass265.16
IUPAC Name2-amino-5-(3-piperazin-1-ylbutyl)benzenethiol
SMILESCC(CCc1ccc(N)c(S)c1)N1CCNCC1
InChIInChI=1S/C14H23N3S/c1-11(17-8-6-16-7-9-17)2-3-12-4-5-13(15)14(18)10-12/h4-5,10-11,16,18H,2-3,6-9,15H2,1H3
InChIKeyFQPYKKDAKDVBMB-UHFFFAOYSA-N
XLogP1.78
TPSA41.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.43
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-5-(3-piperazin-1-ylbutyl)benzenethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-propylphenyl)butan-2-yl]piperazine
CID 116931952
1-[4-(4-methylsulfanylphenyl)butan-2-yl]piperazine
CID 116931963
1-[4-(5-methylfuran-2-yl)butan-2-yl]piperazine
CID 116931969
1-[4-(3-ethoxyphenyl)butan-2-yl]piperazine
CID 112519407
1-[4-(2-chlorophenyl)butan-2-yl]piperazine
CID 82044743
1-[4-(2-fluorophenyl)butan-2-yl]piperazine
CID 82044268
5-(2-piperazin-1-ylpropyl)-2-propoxyaniline
CID 82256278
1-[1-(4-phenylbutan-2-yl)azetidin-3-yl]piperazine
CID 66202032
1-(5-piperazin-1-ylhexan-2-yl)-4-propan-2-ylpiperazine
CID 155105121
5-(3-piperazin-1-ylpropyl)-2-propan-2-yloxyaniline
CID 82071077
4-(4-amino-3-sulfanylphenyl)butan-2-one
CID 116994252
piperazin-1-yl-(4-propylphenyl)methanamine
CID 116939744

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3-piperazin-1-ylbutyl)benzenethiol?
The IUPAC name of 2-amino-5-(3-piperazin-1-ylbutyl)benzenethiol (CID 116998469) is 2-amino-5-(3-piperazin-1-ylbutyl)benzenethiol.
What is the SMILES notation for 2-amino-5-(3-piperazin-1-ylbutyl)benzenethiol?
The canonical SMILES for 2-amino-5-(3-piperazin-1-ylbutyl)benzenethiol is CC(CCc1ccc(N)c(S)c1)N1CCNCC1.
What is the InChIKey of 2-amino-5-(3-piperazin-1-ylbutyl)benzenethiol?
The InChIKey is FQPYKKDAKDVBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S/c1-11(17-8-6-16-7-9-17)2-3-12-4-5-13(15)14(18)10-12/h4-5,10-11,16,18H,2-3,6-9,15H2,1H3.
What are the key properties of 2-amino-5-(3-piperazin-1-ylbutyl)benzenethiol?
2-amino-5-(3-piperazin-1-ylbutyl)benzenethiol has a molecular weight of 265.43 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3-piperazin-1-ylbutyl)benzenethiol is sourced from PubChem (CID 116998469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).