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

C14H15FN4S — CID 878014

IUPAC[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
SMILESCc1cc(C=NNC(N)=S)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C14H15FN4S/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)
InChIKeyMYXPCFSRYYTGRJ-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.40
Rot. Bonds3

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

[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea (PubChem CID 878014) has the molecular formula C14H15FN4S and a molecular weight of 290.37 g/mol. Its IUPAC name is [[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
PubChem CID878014
Molecular FormulaC14H15FN4S
Molecular Weight290.37 g/mol
Exact Mass290.10
IUPAC Name[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
SMILESCc1cc(C=NNC(N)=S)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C14H15FN4S/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)
InChIKeyMYXPCFSRYYTGRJ-UHFFFAOYSA-N
XLogP2.40
TPSA55.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.40
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

(2E)-2-{[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}hydrazinecarboxamide
CID 5346477
[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
CID 6872805
3-Methyl-2-formylpyridine thiosemicarbazone
CID 9603658
[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
CID 5346075
[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]thiourea
CID 5346381
1-(4-bromophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde thiosemicarbazone
CID 5346523
(2E)-2-{[1-(3-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}hydrazinecarbothioamide
CID 5347179
[(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea
CID 6876357
1-(4-fluorobenzyl)-1H-pyrrole-2-carbaldehyde N-(3-methylphenyl)thiosemicarbazone
CID 46372124
1-(2-fluorobenzyl)-1H-pyrrole-2-carbaldehyde N-(4-methylphenyl)thiosemicarbazone
CID 46372860
3-[(E)-[(4-fluorophenyl)-pyridin-2-ylmethylidene]amino]-1,1-dimethylthiourea
CID 54757135
[(E)-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylideneamino]urea
CID 5346375

Frequently Asked Questions

What is the IUPAC name of [[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea?
The IUPAC name of [[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea (CID 878014) is [[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea.
What is the SMILES notation for [[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea?
The canonical SMILES for [[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea is Cc1cc(C=NNC(N)=S)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of [[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea?
The InChIKey is MYXPCFSRYYTGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4S/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).
What are the key properties of [[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea?
[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea has a molecular weight of 290.37 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]thiourea is sourced from PubChem (CID 878014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).