1-butan-2-yl-3-(2-methylprop-2-enyl)thiourea

C9H18N2S — CID 43384664

IUPAC1-butan-2-yl-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)NC(C)CC
InChIInChI=1S/C9H18N2S/c1-5-8(4)11-9(12)10-6-7(2)3/h8H,2,5-6H2,1,3-4H3,(H2,10,11,12)
InChIKeyAVBXAYNNQUZBPB-UHFFFAOYSA-N
MW186.32 g/mol
LogP1.83
Rot. Bonds4

About 1-butan-2-yl-3-(2-methylprop-2-enyl)thiourea

1-butan-2-yl-3-(2-methylprop-2-enyl)thiourea (PubChem CID 43384664) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 1-butan-2-yl-3-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-(2-methylprop-2-enyl)thiourea
PubChem CID43384664
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name1-butan-2-yl-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)NC(C)CC
InChIInChI=1S/C9H18N2S/c1-5-8(4)11-9(12)10-6-7(2)3/h8H,2,5-6H2,1,3-4H3,(H2,10,11,12)
InChIKeyAVBXAYNNQUZBPB-UHFFFAOYSA-N
XLogP1.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 51.83
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-butan-2-yl-3-(2-methylprop-2-enyl)thiourea?
The IUPAC name of 1-butan-2-yl-3-(2-methylprop-2-enyl)thiourea (CID 43384664) is 1-butan-2-yl-3-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1-butan-2-yl-3-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1-butan-2-yl-3-(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-3-(2-methylprop-2-enyl)thiourea?
The InChIKey is AVBXAYNNQUZBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-5-8(4)11-9(12)10-6-7(2)3/h8H,2,5-6H2,1,3-4H3,(H2,10,11,12).
What are the key properties of 1-butan-2-yl-3-(2-methylprop-2-enyl)thiourea?
1-butan-2-yl-3-(2-methylprop-2-enyl)thiourea has a molecular weight of 186.32 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 43384664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).