1-butan-2-yl-3-methylthiourea

C6H14N2S — CID 12906295

IUPAC1-butan-2-yl-3-methylthiourea
SMILESCCC(C)NC(=S)NC
InChIInChI=1S/C6H14N2S/c1-4-5(2)8-6(9)7-3/h5H,4H2,1-3H3,(H2,7,8,9)
InChIKeyMMUYYVXGUFUFQK-UHFFFAOYSA-N
MW146.26 g/mol
LogP0.88
Rot. Bonds2

About 1-butan-2-yl-3-methylthiourea

1-butan-2-yl-3-methylthiourea (PubChem CID 12906295) has the molecular formula C6H14N2S and a molecular weight of 146.26 g/mol. Its IUPAC name is 1-butan-2-yl-3-methylthiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-methylthiourea
PubChem CID12906295
Molecular FormulaC6H14N2S
Molecular Weight146.26 g/mol
Exact Mass146.09
IUPAC Name1-butan-2-yl-3-methylthiourea
SMILESCCC(C)NC(=S)NC
InChIInChI=1S/C6H14N2S/c1-4-5(2)8-6(9)7-3/h5H,4H2,1-3H3,(H2,7,8,9)
InChIKeyMMUYYVXGUFUFQK-UHFFFAOYSA-N
XLogP0.88
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.26
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,3-di(butan-2-yl)thiourea
CID 5366322
1-butan-2-yl-3-ethylthiourea
CID 19652064
3-(methylcarbamothioylamino)butanamide
CID 116510284
1-[(2R)-butan-2-yl]-3-[3-[[(2R)-butan-2-yl]carbamothioylamino]-2,2-dimethylpropyl]thiourea
CID 29057493
N-(butan-2-ylcarbamothioyl)-2,2-dimethylpropanamide
CID 19187679
1-butan-2-yl-3-(2-methylcyclopropyl)thiourea
CID 131134008
1-[(2S)-butan-2-yl]-3-cyclohexylthiourea
CID 799366
1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-methylthiourea
CID 130679280
1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea
CID 8619656
1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 101001984
1-[(2S)-butan-2-yl]-3-(3-methoxypropyl)thiourea
CID 40553594
N-[4-(butan-2-ylcarbamothioylamino)phenyl]acetamide
CID 43427098

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-methylthiourea?
The IUPAC name of 1-butan-2-yl-3-methylthiourea (CID 12906295) is 1-butan-2-yl-3-methylthiourea.
What is the SMILES notation for 1-butan-2-yl-3-methylthiourea?
The canonical SMILES for 1-butan-2-yl-3-methylthiourea is CCC(C)NC(=S)NC.
What is the InChIKey of 1-butan-2-yl-3-methylthiourea?
The InChIKey is MMUYYVXGUFUFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2S/c1-4-5(2)8-6(9)7-3/h5H,4H2,1-3H3,(H2,7,8,9).
What are the key properties of 1-butan-2-yl-3-methylthiourea?
1-butan-2-yl-3-methylthiourea has a molecular weight of 146.26 g/mol, XLogP of 0.88, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-methylthiourea is sourced from PubChem (CID 12906295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).