[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea

C14H15ClN4S — CID 5346075

IUPAC[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
SMILESCc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN4S/c1-9-7-11(8-17-18-14(16)20)10(2)19(9)13-5-3-12(15)4-6-13/h3-8H,1-2H3,(H3,16,18,20)/b17-8+
InChIKeyVDYBSFMLJIGRSJ-CAOOACKPSA-N
MW306.82 g/mol
LogP2.91
Rot. Bonds3

About [(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea

[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea (PubChem CID 5346075) has the molecular formula C14H15ClN4S and a molecular weight of 306.82 g/mol. Its IUPAC name is [(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
PubChem CID5346075
Molecular FormulaC14H15ClN4S
Molecular Weight306.82 g/mol
Exact Mass306.07
IUPAC Name[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
SMILESCc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN4S/c1-9-7-11(8-17-18-14(16)20)10(2)19(9)13-5-3-12(15)4-6-13/h3-8H,1-2H3,(H3,16,18,20)/b17-8+
InChIKeyVDYBSFMLJIGRSJ-CAOOACKPSA-N
XLogP2.91
TPSA55.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea?
The IUPAC name of [(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea (CID 5346075) is [(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea is Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc(Cl)cc1.
What is the InChIKey of [(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea?
The InChIKey is VDYBSFMLJIGRSJ-CAOOACKPSA-N. The full InChI is InChI=1S/C14H15ClN4S/c1-9-7-11(8-17-18-14(16)20)10(2)19(9)13-5-3-12(15)4-6-13/h3-8H,1-2H3,(H3,16,18,20)/b17-8+.
What are the key properties of [(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea?
[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea has a molecular weight of 306.82 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea is sourced from PubChem (CID 5346075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).