[(2-methylpiperazin-1-yl)amino]thiourea

C6H15N5S — CID 87801348

IUPAC[(2-methylpiperazin-1-yl)amino]thiourea
SMILESCC1CNCCN1NNC(N)=S
InChIInChI=1S/C6H15N5S/c1-5-4-8-2-3-11(5)10-9-6(7)12/h5,8,10H,2-4H2,1H3,(H3,7,9,12)
InChIKeyAGRHBKKFOCCZAI-UHFFFAOYSA-N
MW189.29 g/mol
LogP-1.47
Rot. Bonds2

About [(2-methylpiperazin-1-yl)amino]thiourea

[(2-methylpiperazin-1-yl)amino]thiourea (PubChem CID 87801348) has the molecular formula C6H15N5S and a molecular weight of 189.29 g/mol. Its IUPAC name is [(2-methylpiperazin-1-yl)amino]thiourea.

Molecular Properties

Compound Name[(2-methylpiperazin-1-yl)amino]thiourea
PubChem CID87801348
Molecular FormulaC6H15N5S
Molecular Weight189.29 g/mol
Exact Mass189.10
IUPAC Name[(2-methylpiperazin-1-yl)amino]thiourea
SMILESCC1CNCCN1NNC(N)=S
InChIInChI=1S/C6H15N5S/c1-5-4-8-2-3-11(5)10-9-6(7)12/h5,8,10H,2-4H2,1H3,(H3,7,9,12)
InChIKeyAGRHBKKFOCCZAI-UHFFFAOYSA-N
XLogP-1.47
TPSA65.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.29
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2-methylpiperazin-1-yl)amino]thiourea?
The IUPAC name of [(2-methylpiperazin-1-yl)amino]thiourea (CID 87801348) is [(2-methylpiperazin-1-yl)amino]thiourea.
What is the SMILES notation for [(2-methylpiperazin-1-yl)amino]thiourea?
The canonical SMILES for [(2-methylpiperazin-1-yl)amino]thiourea is CC1CNCCN1NNC(N)=S.
What is the InChIKey of [(2-methylpiperazin-1-yl)amino]thiourea?
The InChIKey is AGRHBKKFOCCZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N5S/c1-5-4-8-2-3-11(5)10-9-6(7)12/h5,8,10H,2-4H2,1H3,(H3,7,9,12).
What are the key properties of [(2-methylpiperazin-1-yl)amino]thiourea?
[(2-methylpiperazin-1-yl)amino]thiourea has a molecular weight of 189.29 g/mol, XLogP of -1.47, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylpiperazin-1-yl)amino]thiourea is sourced from PubChem (CID 87801348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).