1-amino-3-methyl-1-propylthiourea

C5H13N3S — CID 55286533

IUPAC1-amino-3-methyl-1-propylthiourea
SMILESCCCN(N)C(=S)NC
InChIInChI=1S/C5H13N3S/c1-3-4-8(6)5(9)7-2/h3-4,6H2,1-2H3,(H,7,9)
InChIKeyRKCOWLUIKOHRBJ-UHFFFAOYSA-N
MW147.25 g/mol
LogP0.08
Rot. Bonds2

About 1-amino-3-methyl-1-propylthiourea

1-amino-3-methyl-1-propylthiourea (PubChem CID 55286533) has the molecular formula C5H13N3S and a molecular weight of 147.25 g/mol. Its IUPAC name is 1-amino-3-methyl-1-propylthiourea.

Molecular Properties

Compound Name1-amino-3-methyl-1-propylthiourea
PubChem CID55286533
Molecular FormulaC5H13N3S
Molecular Weight147.25 g/mol
Exact Mass147.08
IUPAC Name1-amino-3-methyl-1-propylthiourea
SMILESCCCN(N)C(=S)NC
InChIInChI=1S/C5H13N3S/c1-3-4-8(6)5(9)7-2/h3-4,6H2,1-2H3,(H,7,9)
InChIKeyRKCOWLUIKOHRBJ-UHFFFAOYSA-N
XLogP0.08
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.25
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 1-amino-3-methyl-1-propylthiourea?
The IUPAC name of 1-amino-3-methyl-1-propylthiourea (CID 55286533) is 1-amino-3-methyl-1-propylthiourea.
What is the SMILES notation for 1-amino-3-methyl-1-propylthiourea?
The canonical SMILES for 1-amino-3-methyl-1-propylthiourea is CCCN(N)C(=S)NC.
What is the InChIKey of 1-amino-3-methyl-1-propylthiourea?
The InChIKey is RKCOWLUIKOHRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3S/c1-3-4-8(6)5(9)7-2/h3-4,6H2,1-2H3,(H,7,9).
What are the key properties of 1-amino-3-methyl-1-propylthiourea?
1-amino-3-methyl-1-propylthiourea has a molecular weight of 147.25 g/mol, XLogP of 0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-methyl-1-propylthiourea is sourced from PubChem (CID 55286533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).