1-amino-1-tert-butyl-3-methylthiourea

C6H15N3S — CID 22975155

IUPAC1-amino-1-tert-butyl-3-methylthiourea
SMILESCNC(=S)N(N)C(C)(C)C
InChIInChI=1S/C6H15N3S/c1-6(2,3)9(7)5(10)8-4/h7H2,1-4H3,(H,8,10)
InChIKeyZMDGRTXCGUMOTK-UHFFFAOYSA-N
MW161.27 g/mol
LogP0.46
Rot. Bonds

About 1-amino-1-tert-butyl-3-methylthiourea

1-amino-1-tert-butyl-3-methylthiourea (PubChem CID 22975155) has the molecular formula C6H15N3S and a molecular weight of 161.27 g/mol. Its IUPAC name is 1-amino-1-tert-butyl-3-methylthiourea.

Molecular Properties

Compound Name1-amino-1-tert-butyl-3-methylthiourea
PubChem CID22975155
Molecular FormulaC6H15N3S
Molecular Weight161.27 g/mol
Exact Mass161.10
IUPAC Name1-amino-1-tert-butyl-3-methylthiourea
SMILESCNC(=S)N(N)C(C)(C)C
InChIInChI=1S/C6H15N3S/c1-6(2,3)9(7)5(10)8-4/h7H2,1-4H3,(H,8,10)
InChIKeyZMDGRTXCGUMOTK-UHFFFAOYSA-N
XLogP0.46
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.27
LogP ≤ 50.46
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-tert-butyl-3-methylthiourea?
The IUPAC name of 1-amino-1-tert-butyl-3-methylthiourea (CID 22975155) is 1-amino-1-tert-butyl-3-methylthiourea.
What is the SMILES notation for 1-amino-1-tert-butyl-3-methylthiourea?
The canonical SMILES for 1-amino-1-tert-butyl-3-methylthiourea is CNC(=S)N(N)C(C)(C)C.
What is the InChIKey of 1-amino-1-tert-butyl-3-methylthiourea?
The InChIKey is ZMDGRTXCGUMOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N3S/c1-6(2,3)9(7)5(10)8-4/h7H2,1-4H3,(H,8,10).
What are the key properties of 1-amino-1-tert-butyl-3-methylthiourea?
1-amino-1-tert-butyl-3-methylthiourea has a molecular weight of 161.27 g/mol, XLogP of 0.46, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-tert-butyl-3-methylthiourea is sourced from PubChem (CID 22975155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).