1-(2-methylprop-2-enyl)-3-propan-2-ylthiourea

C8H16N2S — CID 43384625

IUPAC1-(2-methylprop-2-enyl)-3-propan-2-ylthiourea
SMILESC=C(C)CNC(=S)NC(C)C
InChIInChI=1S/C8H16N2S/c1-6(2)5-9-8(11)10-7(3)4/h7H,1,5H2,2-4H3,(H2,9,10,11)
InChIKeySFSYXZVFHCXJIE-UHFFFAOYSA-N
MW172.30 g/mol
LogP1.43
Rot. Bonds3

About 1-(2-methylprop-2-enyl)-3-propan-2-ylthiourea

1-(2-methylprop-2-enyl)-3-propan-2-ylthiourea (PubChem CID 43384625) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-3-propan-2-ylthiourea
PubChem CID43384625
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name1-(2-methylprop-2-enyl)-3-propan-2-ylthiourea
SMILESC=C(C)CNC(=S)NC(C)C
InChIInChI=1S/C8H16N2S/c1-6(2)5-9-8(11)10-7(3)4/h7H,1,5H2,2-4H3,(H2,9,10,11)
InChIKeySFSYXZVFHCXJIE-UHFFFAOYSA-N
XLogP1.43
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-3-propan-2-ylthiourea?
The IUPAC name of 1-(2-methylprop-2-enyl)-3-propan-2-ylthiourea (CID 43384625) is 1-(2-methylprop-2-enyl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(2-methylprop-2-enyl)-3-propan-2-ylthiourea is C=C(C)CNC(=S)NC(C)C.
What is the InChIKey of 1-(2-methylprop-2-enyl)-3-propan-2-ylthiourea?
The InChIKey is SFSYXZVFHCXJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-6(2)5-9-8(11)10-7(3)4/h7H,1,5H2,2-4H3,(H2,9,10,11).
What are the key properties of 1-(2-methylprop-2-enyl)-3-propan-2-ylthiourea?
1-(2-methylprop-2-enyl)-3-propan-2-ylthiourea has a molecular weight of 172.30 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-3-propan-2-ylthiourea is sourced from PubChem (CID 43384625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).