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

C14H14Cl2N4S — CID 6872805

IUPAC[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
SMILESCc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H14Cl2N4S/c1-8-5-10(7-18-19-14(17)21)9(2)20(8)11-3-4-12(15)13(16)6-11/h3-7H,1-2H3,(H3,17,19,21)/b18-7+
InChIKeyLTPHHJOLUDXVHZ-CNHKJKLMSA-N
MW341.27 g/mol
LogP3.57
Rot. Bonds3

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

[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea (PubChem CID 6872805) has the molecular formula C14H14Cl2N4S and a molecular weight of 341.27 g/mol. Its IUPAC name is [(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
PubChem CID6872805
Molecular FormulaC14H14Cl2N4S
Molecular Weight341.27 g/mol
Exact Mass340.03
IUPAC Name[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
SMILESCc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H14Cl2N4S/c1-8-5-10(7-18-19-14(17)21)9(2)20(8)11-3-4-12(15)13(16)6-11/h3-7H,1-2H3,(H3,17,19,21)/b18-7+
InChIKeyLTPHHJOLUDXVHZ-CNHKJKLMSA-N
XLogP3.57
TPSA55.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 53.57
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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Related Compounds

[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
CID 5346075
(2E)-2-{[1-(3-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}hydrazinecarbothioamide
CID 5347179
1-(3,4-dichlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde N-methylthiosemicarbazone
CID 6871509
1-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea
CID 6904296
1-(4-Fluorophenyl)-2,5-dimethyl-1h-pyrrole-3-carbaldehyde thiosemicarbazone
CID 5345991
[[1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
CID 878014
[[1-(4-Chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
CID 878062
2-cyano-N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 878172
[[1-(3-Chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
CID 878885
[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
CID 5346041
N'-{(E)-[1-(3,4-dichlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}acetohydrazide
CID 5346074
N'-{(E)-[1-(2,3-dichlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}acetohydrazide
CID 5346475

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea?
The IUPAC name of [(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea (CID 6872805) is [(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea is Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea?
The InChIKey is LTPHHJOLUDXVHZ-CNHKJKLMSA-N. The full InChI is InChI=1S/C14H14Cl2N4S/c1-8-5-10(7-18-19-14(17)21)9(2)20(8)11-3-4-12(15)13(16)6-11/h3-7H,1-2H3,(H3,17,19,21)/b18-7+.
What are the key properties of [(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea?
[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea has a molecular weight of 341.27 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea is sourced from PubChem (CID 6872805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).