1-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-3-methylthiourea

C10H13N5S — CID 9072034

IUPAC1-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C\c1cc(C#N)n(C)c1C
InChIInChI=1S/C10H13N5S/c1-7-8(4-9(5-11)15(7)3)6-13-14-10(16)12-2/h4,6H,1-3H3,(H2,12,14,16)/b13-6-
InChIKeyGDOFCMUJGCXOMD-MLPAPPSSSA-N
MW235.32 g/mol
LogP0.63
Rot. Bonds2

About 1-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-3-methylthiourea

1-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-3-methylthiourea (PubChem CID 9072034) has the molecular formula C10H13N5S and a molecular weight of 235.32 g/mol. Its IUPAC name is 1-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-3-methylthiourea
PubChem CID9072034
Molecular FormulaC10H13N5S
Molecular Weight235.32 g/mol
Exact Mass235.09
IUPAC Name1-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C\c1cc(C#N)n(C)c1C
InChIInChI=1S/C10H13N5S/c1-7-8(4-9(5-11)15(7)3)6-13-14-10(16)12-2/h4,6H,1-3H3,(H2,12,14,16)/b13-6-
InChIKeyGDOFCMUJGCXOMD-MLPAPPSSSA-N
XLogP0.63
TPSA65.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.32
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-3-methylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-3-methylthiourea (CID 9072034) is 1-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-3-methylthiourea is CNC(=S)N/N=C\c1cc(C#N)n(C)c1C.
What is the InChIKey of 1-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-3-methylthiourea?
The InChIKey is GDOFCMUJGCXOMD-MLPAPPSSSA-N. The full InChI is InChI=1S/C10H13N5S/c1-7-8(4-9(5-11)15(7)3)6-13-14-10(16)12-2/h4,6H,1-3H3,(H2,12,14,16)/b13-6-.
What are the key properties of 1-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-3-methylthiourea?
1-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-3-methylthiourea has a molecular weight of 235.32 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(5-cyano-1,2-dimethylpyrrol-3-yl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 9072034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).