1-[(Z)-3-cyano-4-oxobut-2-en-2-yl]-3-methylthiourea

C7H9N3OS — CID 163899712

IUPAC1-[(Z)-3-cyano-4-oxobut-2-en-2-yl]-3-methylthiourea
SMILESCNC(=S)N/C(C)=C(/C#N)C=O
InChIInChI=1S/C7H9N3OS/c1-5(6(3-8)4-11)10-7(12)9-2/h4H,1-2H3,(H2,9,10,12)/b6-5-
InChIKeyQITDPZQJHDRSLH-WAYWQWQTSA-N
MW183.24 g/mol
LogP0.08
Rot. Bonds2

About 1-[(Z)-3-cyano-4-oxobut-2-en-2-yl]-3-methylthiourea

1-[(Z)-3-cyano-4-oxobut-2-en-2-yl]-3-methylthiourea (PubChem CID 163899712) has the molecular formula C7H9N3OS and a molecular weight of 183.24 g/mol. Its IUPAC name is 1-[(Z)-3-cyano-4-oxobut-2-en-2-yl]-3-methylthiourea.

Molecular Properties

Compound Name1-[(Z)-3-cyano-4-oxobut-2-en-2-yl]-3-methylthiourea
PubChem CID163899712
Molecular FormulaC7H9N3OS
Molecular Weight183.24 g/mol
Exact Mass183.05
IUPAC Name1-[(Z)-3-cyano-4-oxobut-2-en-2-yl]-3-methylthiourea
SMILESCNC(=S)N/C(C)=C(/C#N)C=O
InChIInChI=1S/C7H9N3OS/c1-5(6(3-8)4-11)10-7(12)9-2/h4H,1-2H3,(H2,9,10,12)/b6-5-
InChIKeyQITDPZQJHDRSLH-WAYWQWQTSA-N
XLogP0.08
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.24
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 1-[(Z)-3-cyano-4-oxobut-2-en-2-yl]-3-methylthiourea?
The IUPAC name of 1-[(Z)-3-cyano-4-oxobut-2-en-2-yl]-3-methylthiourea (CID 163899712) is 1-[(Z)-3-cyano-4-oxobut-2-en-2-yl]-3-methylthiourea.
What is the SMILES notation for 1-[(Z)-3-cyano-4-oxobut-2-en-2-yl]-3-methylthiourea?
The canonical SMILES for 1-[(Z)-3-cyano-4-oxobut-2-en-2-yl]-3-methylthiourea is CNC(=S)N/C(C)=C(/C#N)C=O.
What is the InChIKey of 1-[(Z)-3-cyano-4-oxobut-2-en-2-yl]-3-methylthiourea?
The InChIKey is QITDPZQJHDRSLH-WAYWQWQTSA-N. The full InChI is InChI=1S/C7H9N3OS/c1-5(6(3-8)4-11)10-7(12)9-2/h4H,1-2H3,(H2,9,10,12)/b6-5-.
What are the key properties of 1-[(Z)-3-cyano-4-oxobut-2-en-2-yl]-3-methylthiourea?
1-[(Z)-3-cyano-4-oxobut-2-en-2-yl]-3-methylthiourea has a molecular weight of 183.24 g/mol, XLogP of 0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-cyano-4-oxobut-2-en-2-yl]-3-methylthiourea is sourced from PubChem (CID 163899712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).