(4-methyl-2-oxopent-3-enyl)thiourea

C7H12N2OS — CID 5165005

IUPAC(4-methyl-2-oxopent-3-enyl)thiourea
SMILESCC(C)=CC(=O)CNC(N)=S
InChIInChI=1S/C7H12N2OS/c1-5(2)3-6(10)4-9-7(8)11/h3H,4H2,1-2H3,(H3,8,9,11)
InChIKeyWGPBVPXYQLUSCB-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.35
Rot. Bonds3

About (4-methyl-2-oxopent-3-enyl)thiourea

(4-methyl-2-oxopent-3-enyl)thiourea (PubChem CID 5165005) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is (4-methyl-2-oxopent-3-enyl)thiourea.

Molecular Properties

Compound Name(4-methyl-2-oxopent-3-enyl)thiourea
PubChem CID5165005
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name(4-methyl-2-oxopent-3-enyl)thiourea
SMILESCC(C)=CC(=O)CNC(N)=S
InChIInChI=1S/C7H12N2OS/c1-5(2)3-6(10)4-9-7(8)11/h3H,4H2,1-2H3,(H3,8,9,11)
InChIKeyWGPBVPXYQLUSCB-UHFFFAOYSA-N
XLogP0.35
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxopent-3-enyl)thiourea?
The IUPAC name of (4-methyl-2-oxopent-3-enyl)thiourea (CID 5165005) is (4-methyl-2-oxopent-3-enyl)thiourea.
What is the SMILES notation for (4-methyl-2-oxopent-3-enyl)thiourea?
The canonical SMILES for (4-methyl-2-oxopent-3-enyl)thiourea is CC(C)=CC(=O)CNC(N)=S.
What is the InChIKey of (4-methyl-2-oxopent-3-enyl)thiourea?
The InChIKey is WGPBVPXYQLUSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-5(2)3-6(10)4-9-7(8)11/h3H,4H2,1-2H3,(H3,8,9,11).
What are the key properties of (4-methyl-2-oxopent-3-enyl)thiourea?
(4-methyl-2-oxopent-3-enyl)thiourea has a molecular weight of 172.25 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxopent-3-enyl)thiourea is sourced from PubChem (CID 5165005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).