3-methyl-1,1-dipropylthiourea

C8H18N2S — CID 11332770

IUPAC3-methyl-1,1-dipropylthiourea
SMILESCCCN(CCC)C(=S)NC
InChIInChI=1S/C8H18N2S/c1-4-6-10(7-5-2)8(11)9-3/h4-7H2,1-3H3,(H,9,11)
InChIKeyIBQTWOXEJABQFD-UHFFFAOYSA-N
MW174.31 g/mol
LogP1.61
Rot. Bonds4

About 3-methyl-1,1-dipropylthiourea

3-methyl-1,1-dipropylthiourea (PubChem CID 11332770) has the molecular formula C8H18N2S and a molecular weight of 174.31 g/mol. Its IUPAC name is 3-methyl-1,1-dipropylthiourea.

Molecular Properties

Compound Name3-methyl-1,1-dipropylthiourea
PubChem CID11332770
Molecular FormulaC8H18N2S
Molecular Weight174.31 g/mol
Exact Mass174.12
IUPAC Name3-methyl-1,1-dipropylthiourea
SMILESCCCN(CCC)C(=S)NC
InChIInChI=1S/C8H18N2S/c1-4-6-10(7-5-2)8(11)9-3/h4-7H2,1-3H3,(H,9,11)
InChIKeyIBQTWOXEJABQFD-UHFFFAOYSA-N
XLogP1.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 51.61
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 3-methyl-1,1-dipropylthiourea?
The IUPAC name of 3-methyl-1,1-dipropylthiourea (CID 11332770) is 3-methyl-1,1-dipropylthiourea.
What is the SMILES notation for 3-methyl-1,1-dipropylthiourea?
The canonical SMILES for 3-methyl-1,1-dipropylthiourea is CCCN(CCC)C(=S)NC.
What is the InChIKey of 3-methyl-1,1-dipropylthiourea?
The InChIKey is IBQTWOXEJABQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S/c1-4-6-10(7-5-2)8(11)9-3/h4-7H2,1-3H3,(H,9,11).
What are the key properties of 3-methyl-1,1-dipropylthiourea?
3-methyl-1,1-dipropylthiourea has a molecular weight of 174.31 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,1-dipropylthiourea is sourced from PubChem (CID 11332770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).