(2-methyl-4-propan-2-ylpiperazin-1-yl)methanethiol

C9H20N2S — CID 167106909

IUPAC(2-methyl-4-propan-2-ylpiperazin-1-yl)methanethiol
SMILESCC(C)N1CCN(CS)C(C)C1
InChIInChI=1S/C9H20N2S/c1-8(2)10-4-5-11(7-12)9(3)6-10/h8-9,12H,4-7H2,1-3H3
InChIKeyRVDZXAKRVZDPDA-UHFFFAOYSA-N
MW188.34 g/mol
LogP1.29
Rot. Bonds2

About (2-methyl-4-propan-2-ylpiperazin-1-yl)methanethiol

(2-methyl-4-propan-2-ylpiperazin-1-yl)methanethiol (PubChem CID 167106909) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is (2-methyl-4-propan-2-ylpiperazin-1-yl)methanethiol.

Molecular Properties

Compound Name(2-methyl-4-propan-2-ylpiperazin-1-yl)methanethiol
PubChem CID167106909
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC Name(2-methyl-4-propan-2-ylpiperazin-1-yl)methanethiol
SMILESCC(C)N1CCN(CS)C(C)C1
InChIInChI=1S/C9H20N2S/c1-8(2)10-4-5-11(7-12)9(3)6-10/h8-9,12H,4-7H2,1-3H3
InChIKeyRVDZXAKRVZDPDA-UHFFFAOYSA-N
XLogP1.29
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-propan-2-ylpiperazin-1-yl)methanethiol?
The IUPAC name of (2-methyl-4-propan-2-ylpiperazin-1-yl)methanethiol (CID 167106909) is (2-methyl-4-propan-2-ylpiperazin-1-yl)methanethiol.
What is the SMILES notation for (2-methyl-4-propan-2-ylpiperazin-1-yl)methanethiol?
The canonical SMILES for (2-methyl-4-propan-2-ylpiperazin-1-yl)methanethiol is CC(C)N1CCN(CS)C(C)C1.
What is the InChIKey of (2-methyl-4-propan-2-ylpiperazin-1-yl)methanethiol?
The InChIKey is RVDZXAKRVZDPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S/c1-8(2)10-4-5-11(7-12)9(3)6-10/h8-9,12H,4-7H2,1-3H3.
What are the key properties of (2-methyl-4-propan-2-ylpiperazin-1-yl)methanethiol?
(2-methyl-4-propan-2-ylpiperazin-1-yl)methanethiol has a molecular weight of 188.34 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-propan-2-ylpiperazin-1-yl)methanethiol is sourced from PubChem (CID 167106909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).