1-methyl-1-(4-methylpentan-2-yl)-3-propan-2-ylthiourea

C11H24N2S — CID 115579007

IUPAC1-methyl-1-(4-methylpentan-2-yl)-3-propan-2-ylthiourea
SMILESCC(C)CC(C)N(C)C(=S)NC(C)C
InChIInChI=1S/C11H24N2S/c1-8(2)7-10(5)13(6)11(14)12-9(3)4/h8-10H,7H2,1-6H3,(H,12,14)
InChIKeyGOUDFGSDCCAYDS-UHFFFAOYSA-N
MW216.39 g/mol
LogP2.64
Rot. Bonds4

About 1-methyl-1-(4-methylpentan-2-yl)-3-propan-2-ylthiourea

1-methyl-1-(4-methylpentan-2-yl)-3-propan-2-ylthiourea (PubChem CID 115579007) has the molecular formula C11H24N2S and a molecular weight of 216.39 g/mol. Its IUPAC name is 1-methyl-1-(4-methylpentan-2-yl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-methyl-1-(4-methylpentan-2-yl)-3-propan-2-ylthiourea
PubChem CID115579007
Molecular FormulaC11H24N2S
Molecular Weight216.39 g/mol
Exact Mass216.17
IUPAC Name1-methyl-1-(4-methylpentan-2-yl)-3-propan-2-ylthiourea
SMILESCC(C)CC(C)N(C)C(=S)NC(C)C
InChIInChI=1S/C11H24N2S/c1-8(2)7-10(5)13(6)11(14)12-9(3)4/h8-10H,7H2,1-6H3,(H,12,14)
InChIKeyGOUDFGSDCCAYDS-UHFFFAOYSA-N
XLogP2.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 52.64
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-methyl-1-(4-methylpentan-2-yl)-3-propan-2-ylthiourea?
The IUPAC name of 1-methyl-1-(4-methylpentan-2-yl)-3-propan-2-ylthiourea (CID 115579007) is 1-methyl-1-(4-methylpentan-2-yl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-methyl-1-(4-methylpentan-2-yl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-methyl-1-(4-methylpentan-2-yl)-3-propan-2-ylthiourea is CC(C)CC(C)N(C)C(=S)NC(C)C.
What is the InChIKey of 1-methyl-1-(4-methylpentan-2-yl)-3-propan-2-ylthiourea?
The InChIKey is GOUDFGSDCCAYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2S/c1-8(2)7-10(5)13(6)11(14)12-9(3)4/h8-10H,7H2,1-6H3,(H,12,14).
What are the key properties of 1-methyl-1-(4-methylpentan-2-yl)-3-propan-2-ylthiourea?
1-methyl-1-(4-methylpentan-2-yl)-3-propan-2-ylthiourea has a molecular weight of 216.39 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(4-methylpentan-2-yl)-3-propan-2-ylthiourea is sourced from PubChem (CID 115579007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).