1-(3-aminopropyl)-3-methylthiourea;dihydrobromide

C5H15Br2N3S — CID 3034927

IUPAC1-(3-aminopropyl)-3-methylthiourea;dihydrobromide
SMILESBr.Br.CNC(=S)NCCCN
InChIInChI=1S/C5H13N3S.2BrH/c1-7-5(9)8-4-2-3-6;;/h2-4,6H2,1H3,(H2,7,8,9);2*1H
InChIKeyNWJIWGNFMQWTDD-UHFFFAOYSA-N
MW309.07 g/mol
LogP0.58
Rot. Bonds3

About 1-(3-aminopropyl)-3-methylthiourea;dihydrobromide

1-(3-aminopropyl)-3-methylthiourea;dihydrobromide (PubChem CID 3034927) has the molecular formula C5H15Br2N3S and a molecular weight of 309.07 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-methylthiourea;dihydrobromide.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-methylthiourea;dihydrobromide
PubChem CID3034927
Molecular FormulaC5H15Br2N3S
Molecular Weight309.07 g/mol
Exact Mass306.94
IUPAC Name1-(3-aminopropyl)-3-methylthiourea;dihydrobromide
SMILESBr.Br.CNC(=S)NCCCN
InChIInChI=1S/C5H13N3S.2BrH/c1-7-5(9)8-4-2-3-6;;/h2-4,6H2,1H3,(H2,7,8,9);2*1H
InChIKeyNWJIWGNFMQWTDD-UHFFFAOYSA-N
XLogP0.58
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.07
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(3-aminopropyl)-3-methylthiourea;dihydrobromide?
The IUPAC name of 1-(3-aminopropyl)-3-methylthiourea;dihydrobromide (CID 3034927) is 1-(3-aminopropyl)-3-methylthiourea;dihydrobromide.
What is the SMILES notation for 1-(3-aminopropyl)-3-methylthiourea;dihydrobromide?
The canonical SMILES for 1-(3-aminopropyl)-3-methylthiourea;dihydrobromide is Br.Br.CNC(=S)NCCCN.
What is the InChIKey of 1-(3-aminopropyl)-3-methylthiourea;dihydrobromide?
The InChIKey is NWJIWGNFMQWTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3S.2BrH/c1-7-5(9)8-4-2-3-6;;/h2-4,6H2,1H3,(H2,7,8,9);2*1H.
What are the key properties of 1-(3-aminopropyl)-3-methylthiourea;dihydrobromide?
1-(3-aminopropyl)-3-methylthiourea;dihydrobromide has a molecular weight of 309.07 g/mol, XLogP of 0.58, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-3-methylthiourea;dihydrobromide is sourced from PubChem (CID 3034927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).