(3-methyl-2-propan-2-ylbutyl)thiourea

C9H20N2S — CID 102904815

IUPAC(3-methyl-2-propan-2-ylbutyl)thiourea
SMILESCC(C)C(CNC(N)=S)C(C)C
InChIInChI=1S/C9H20N2S/c1-6(2)8(7(3)4)5-11-9(10)12/h6-8H,5H2,1-4H3,(H3,10,11,12)
InChIKeyAVOBADKZWGQSEW-UHFFFAOYSA-N
MW188.34 g/mol
LogP1.75
Rot. Bonds4

About (3-methyl-2-propan-2-ylbutyl)thiourea

(3-methyl-2-propan-2-ylbutyl)thiourea (PubChem CID 102904815) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is (3-methyl-2-propan-2-ylbutyl)thiourea.

Molecular Properties

Compound Name(3-methyl-2-propan-2-ylbutyl)thiourea
PubChem CID102904815
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC Name(3-methyl-2-propan-2-ylbutyl)thiourea
SMILESCC(C)C(CNC(N)=S)C(C)C
InChIInChI=1S/C9H20N2S/c1-6(2)8(7(3)4)5-11-9(10)12/h6-8H,5H2,1-4H3,(H3,10,11,12)
InChIKeyAVOBADKZWGQSEW-UHFFFAOYSA-N
XLogP1.75
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 51.75
H-Bond Donors ≤ 52
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-2-propan-2-ylbutyl)thiourea?
The IUPAC name of (3-methyl-2-propan-2-ylbutyl)thiourea (CID 102904815) is (3-methyl-2-propan-2-ylbutyl)thiourea.
What is the SMILES notation for (3-methyl-2-propan-2-ylbutyl)thiourea?
The canonical SMILES for (3-methyl-2-propan-2-ylbutyl)thiourea is CC(C)C(CNC(N)=S)C(C)C.
What is the InChIKey of (3-methyl-2-propan-2-ylbutyl)thiourea?
The InChIKey is AVOBADKZWGQSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S/c1-6(2)8(7(3)4)5-11-9(10)12/h6-8H,5H2,1-4H3,(H3,10,11,12).
What are the key properties of (3-methyl-2-propan-2-ylbutyl)thiourea?
(3-methyl-2-propan-2-ylbutyl)thiourea has a molecular weight of 188.34 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-propan-2-ylbutyl)thiourea is sourced from PubChem (CID 102904815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).