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

C15H16Cl2N4S — CID 6871509

IUPAC1-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1cc(C)n(-c2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C15H16Cl2N4S/c1-9-6-11(8-19-20-15(22)18-3)10(2)21(9)12-4-5-13(16)14(17)7-12/h4-8H,1-3H3,(H2,18,20,22)/b19-8+
InChIKeyHAUKRVZDWYTRIG-UFWORHAWSA-N
MW355.29 g/mol
LogP3.83
Rot. Bonds3

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

1-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methylthiourea (PubChem CID 6871509) has the molecular formula C15H16Cl2N4S and a molecular weight of 355.29 g/mol. Its IUPAC name is 1-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methylthiourea
PubChem CID6871509
Molecular FormulaC15H16Cl2N4S
Molecular Weight355.29 g/mol
Exact Mass354.05
IUPAC Name1-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1cc(C)n(-c2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C15H16Cl2N4S/c1-9-6-11(8-19-20-15(22)18-3)10(2)21(9)12-4-5-13(16)14(17)7-12/h4-8H,1-3H3,(H2,18,20,22)/b19-8+
InChIKeyHAUKRVZDWYTRIG-UFWORHAWSA-N
XLogP3.83
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 53.83
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-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
CID 6872805
[(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-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 6902821
1-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea
CID 6904296
Hydrazinecarbothioamide, N-(4-chlorophenyl)-2-((1-methyl-1H-pyrrol-2-yl)methylene)-
CID 9589535
[[1-(4-Chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
CID 878062
[[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
[(E)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
CID 5347248
1-[[1-(4-Chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2,4-difluorophenyl)thiourea
CID 2459014
1-[[1-(3-Chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea
CID 4002473

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methylthiourea (CID 6871509) is 1-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methylthiourea is CNC(=S)N/N=C/c1cc(C)n(-c2ccc(Cl)c(Cl)c2)c1C.
What is the InChIKey of 1-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methylthiourea?
The InChIKey is HAUKRVZDWYTRIG-UFWORHAWSA-N. The full InChI is InChI=1S/C15H16Cl2N4S/c1-9-6-11(8-19-20-15(22)18-3)10(2)21(9)12-4-5-13(16)14(17)7-12/h4-8H,1-3H3,(H2,18,20,22)/b19-8+.
What are the key properties of 1-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methylthiourea?
1-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methylthiourea has a molecular weight of 355.29 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methylthiourea is sourced from PubChem (CID 6871509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).