1-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea

C10H22N4S — CID 12761702

IUPAC1-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea
SMILESCNC(=S)NCCCN1CCN(C)CC1
InChIInChI=1S/C10H22N4S/c1-11-10(15)12-4-3-5-14-8-6-13(2)7-9-14/h3-9H2,1-2H3,(H2,11,12,15)
InChIKeyHQPKMHGYEDSKJR-UHFFFAOYSA-N
MW230.38 g/mol
LogP-0.28
Rot. Bonds4

About 1-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea

1-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea (PubChem CID 12761702) has the molecular formula C10H22N4S and a molecular weight of 230.38 g/mol. Its IUPAC name is 1-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea
PubChem CID12761702
Molecular FormulaC10H22N4S
Molecular Weight230.38 g/mol
Exact Mass230.16
IUPAC Name1-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea
SMILESCNC(=S)NCCCN1CCN(C)CC1
InChIInChI=1S/C10H22N4S/c1-11-10(15)12-4-3-5-14-8-6-13(2)7-9-14/h3-9H2,1-2H3,(H2,11,12,15)
InChIKeyHQPKMHGYEDSKJR-UHFFFAOYSA-N
XLogP-0.28
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 5-0.28
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea?
The IUPAC name of 1-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea (CID 12761702) is 1-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea.
What is the SMILES notation for 1-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea?
The canonical SMILES for 1-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea is CNC(=S)NCCCN1CCN(C)CC1.
What is the InChIKey of 1-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea?
The InChIKey is HQPKMHGYEDSKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N4S/c1-11-10(15)12-4-3-5-14-8-6-13(2)7-9-14/h3-9H2,1-2H3,(H2,11,12,15).
What are the key properties of 1-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea?
1-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea has a molecular weight of 230.38 g/mol, XLogP of -0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea is sourced from PubChem (CID 12761702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).