1,1-dibutyl-3-methylthiourea

C10H22N2S — CID 15415262

IUPAC1,1-dibutyl-3-methylthiourea
SMILESCCCCN(CCCC)C(=S)NC
InChIInChI=1S/C10H22N2S/c1-4-6-8-12(9-7-5-2)10(13)11-3/h4-9H2,1-3H3,(H,11,13)
InChIKeyMTTGURFUUQWHOU-UHFFFAOYSA-N
MW202.37 g/mol
LogP2.39
Rot. Bonds6

About 1,1-dibutyl-3-methylthiourea

1,1-dibutyl-3-methylthiourea (PubChem CID 15415262) has the molecular formula C10H22N2S and a molecular weight of 202.37 g/mol. Its IUPAC name is 1,1-dibutyl-3-methylthiourea.

Molecular Properties

Compound Name1,1-dibutyl-3-methylthiourea
PubChem CID15415262
Molecular FormulaC10H22N2S
Molecular Weight202.37 g/mol
Exact Mass202.15
IUPAC Name1,1-dibutyl-3-methylthiourea
SMILESCCCCN(CCCC)C(=S)NC
InChIInChI=1S/C10H22N2S/c1-4-6-8-12(9-7-5-2)10(13)11-3/h4-9H2,1-3H3,(H,11,13)
InChIKeyMTTGURFUUQWHOU-UHFFFAOYSA-N
XLogP2.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.37
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dibutyl-3-methylthiourea?
The IUPAC name of 1,1-dibutyl-3-methylthiourea (CID 15415262) is 1,1-dibutyl-3-methylthiourea.
What is the SMILES notation for 1,1-dibutyl-3-methylthiourea?
The canonical SMILES for 1,1-dibutyl-3-methylthiourea is CCCCN(CCCC)C(=S)NC.
What is the InChIKey of 1,1-dibutyl-3-methylthiourea?
The InChIKey is MTTGURFUUQWHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2S/c1-4-6-8-12(9-7-5-2)10(13)11-3/h4-9H2,1-3H3,(H,11,13).
What are the key properties of 1,1-dibutyl-3-methylthiourea?
1,1-dibutyl-3-methylthiourea has a molecular weight of 202.37 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutyl-3-methylthiourea is sourced from PubChem (CID 15415262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).