1-(3-aminopropyl)-3-methylthiourea

C5H13N3S — CID 3034928

IUPAC1-(3-aminopropyl)-3-methylthiourea
SMILESCNC(=S)NCCCN
InChIInChI=1S/C5H13N3S/c1-7-5(9)8-4-2-3-6/h2-4,6H2,1H3,(H2,7,8,9)
InChIKeyPQFMNPXSQKXNRV-UHFFFAOYSA-N
MW147.25 g/mol
LogP-0.57
Rot. Bonds3

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

1-(3-aminopropyl)-3-methylthiourea (PubChem CID 3034928) has the molecular formula C5H13N3S and a molecular weight of 147.25 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-methylthiourea
PubChem CID3034928
Molecular FormulaC5H13N3S
Molecular Weight147.25 g/mol
Exact Mass147.08
IUPAC Name1-(3-aminopropyl)-3-methylthiourea
SMILESCNC(=S)NCCCN
InChIInChI=1S/C5H13N3S/c1-7-5(9)8-4-2-3-6/h2-4,6H2,1H3,(H2,7,8,9)
InChIKeyPQFMNPXSQKXNRV-UHFFFAOYSA-N
XLogP-0.57
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.25
LogP ≤ 5-0.57
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?
The IUPAC name of 1-(3-aminopropyl)-3-methylthiourea (CID 3034928) is 1-(3-aminopropyl)-3-methylthiourea.
What is the SMILES notation for 1-(3-aminopropyl)-3-methylthiourea?
The canonical SMILES for 1-(3-aminopropyl)-3-methylthiourea is CNC(=S)NCCCN.
What is the InChIKey of 1-(3-aminopropyl)-3-methylthiourea?
The InChIKey is PQFMNPXSQKXNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3S/c1-7-5(9)8-4-2-3-6/h2-4,6H2,1H3,(H2,7,8,9).
What are the key properties of 1-(3-aminopropyl)-3-methylthiourea?
1-(3-aminopropyl)-3-methylthiourea has a molecular weight of 147.25 g/mol, XLogP of -0.57, 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 is sourced from PubChem (CID 3034928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).