1-amino-1-methyl-3-propan-2-ylthiourea

C5H13N3S — CID 13157231

IUPAC1-amino-1-methyl-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N(C)N
InChIInChI=1S/C5H13N3S/c1-4(2)7-5(9)8(3)6/h4H,6H2,1-3H3,(H,7,9)
InChIKeyZBUISDYHBIVQEZ-UHFFFAOYSA-N
MW147.25 g/mol
LogP0.07
Rot. Bonds1

About 1-amino-1-methyl-3-propan-2-ylthiourea

1-amino-1-methyl-3-propan-2-ylthiourea (PubChem CID 13157231) has the molecular formula C5H13N3S and a molecular weight of 147.25 g/mol. Its IUPAC name is 1-amino-1-methyl-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-amino-1-methyl-3-propan-2-ylthiourea
PubChem CID13157231
Molecular FormulaC5H13N3S
Molecular Weight147.25 g/mol
Exact Mass147.08
IUPAC Name1-amino-1-methyl-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N(C)N
InChIInChI=1S/C5H13N3S/c1-4(2)7-5(9)8(3)6/h4H,6H2,1-3H3,(H,7,9)
InChIKeyZBUISDYHBIVQEZ-UHFFFAOYSA-N
XLogP0.07
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.25
LogP ≤ 50.07
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-1-methyl-3-propan-2-ylthiourea?
The IUPAC name of 1-amino-1-methyl-3-propan-2-ylthiourea (CID 13157231) is 1-amino-1-methyl-3-propan-2-ylthiourea.
What is the SMILES notation for 1-amino-1-methyl-3-propan-2-ylthiourea?
The canonical SMILES for 1-amino-1-methyl-3-propan-2-ylthiourea is CC(C)NC(=S)N(C)N.
What is the InChIKey of 1-amino-1-methyl-3-propan-2-ylthiourea?
The InChIKey is ZBUISDYHBIVQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3S/c1-4(2)7-5(9)8(3)6/h4H,6H2,1-3H3,(H,7,9).
What are the key properties of 1-amino-1-methyl-3-propan-2-ylthiourea?
1-amino-1-methyl-3-propan-2-ylthiourea has a molecular weight of 147.25 g/mol, XLogP of 0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-methyl-3-propan-2-ylthiourea is sourced from PubChem (CID 13157231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).