1-[butan-2-yl(methyl)amino]-3-methylthiourea

C7H17N3S — CID 163974868

IUPAC1-[butan-2-yl(methyl)amino]-3-methylthiourea
SMILESCCC(C)N(C)NC(=S)NC
InChIInChI=1S/C7H17N3S/c1-5-6(2)10(4)9-7(11)8-3/h6H,5H2,1-4H3,(H2,8,9,11)
InChIKeySTFJGSVSPYOLJH-UHFFFAOYSA-N
MW175.30 g/mol
LogP0.73
Rot. Bonds3

About 1-[butan-2-yl(methyl)amino]-3-methylthiourea

1-[butan-2-yl(methyl)amino]-3-methylthiourea (PubChem CID 163974868) has the molecular formula C7H17N3S and a molecular weight of 175.30 g/mol. Its IUPAC name is 1-[butan-2-yl(methyl)amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[butan-2-yl(methyl)amino]-3-methylthiourea
PubChem CID163974868
Molecular FormulaC7H17N3S
Molecular Weight175.30 g/mol
Exact Mass175.11
IUPAC Name1-[butan-2-yl(methyl)amino]-3-methylthiourea
SMILESCCC(C)N(C)NC(=S)NC
InChIInChI=1S/C7H17N3S/c1-5-6(2)10(4)9-7(11)8-3/h6H,5H2,1-4H3,(H2,8,9,11)
InChIKeySTFJGSVSPYOLJH-UHFFFAOYSA-N
XLogP0.73
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[butan-2-yl(methyl)amino]-3-methylthiourea?
The IUPAC name of 1-[butan-2-yl(methyl)amino]-3-methylthiourea (CID 163974868) is 1-[butan-2-yl(methyl)amino]-3-methylthiourea.
What is the SMILES notation for 1-[butan-2-yl(methyl)amino]-3-methylthiourea?
The canonical SMILES for 1-[butan-2-yl(methyl)amino]-3-methylthiourea is CCC(C)N(C)NC(=S)NC.
What is the InChIKey of 1-[butan-2-yl(methyl)amino]-3-methylthiourea?
The InChIKey is STFJGSVSPYOLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3S/c1-5-6(2)10(4)9-7(11)8-3/h6H,5H2,1-4H3,(H2,8,9,11).
What are the key properties of 1-[butan-2-yl(methyl)amino]-3-methylthiourea?
1-[butan-2-yl(methyl)amino]-3-methylthiourea has a molecular weight of 175.30 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butan-2-yl(methyl)amino]-3-methylthiourea is sourced from PubChem (CID 163974868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).