1-[(E)-1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea

C16H19FN4S — CID 135776894

IUPAC1-[(E)-1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
SMILESC/C(=N\NC(=S)NCc1ccc(F)cc1)c1c(C)c[nH]c1C
InChIInChI=1S/C16H19FN4S/c1-10-8-18-11(2)15(10)12(3)20-21-16(22)19-9-13-4-6-14(17)7-5-13/h4-8,18H,9H2,1-3H3,(H2,19,21,22)/b20-12+
InChIKeyONUGFKFOOKSEBQ-UDWIEESQSA-N
MW318.42 g/mol
LogP3.16
Rot. Bonds4

About 1-[(E)-1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea

1-[(E)-1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 135776894) has the molecular formula C16H19FN4S and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[(E)-1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(E)-1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID135776894
Molecular FormulaC16H19FN4S
Molecular Weight318.42 g/mol
Exact Mass318.13
IUPAC Name1-[(E)-1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
SMILESC/C(=N\NC(=S)NCc1ccc(F)cc1)c1c(C)c[nH]c1C
InChIInChI=1S/C16H19FN4S/c1-10-8-18-11(2)15(10)12(3)20-21-16(22)19-9-13-4-6-14(17)7-5-13/h4-8,18H,9H2,1-3H3,(H2,19,21,22)/b20-12+
InChIKeyONUGFKFOOKSEBQ-UDWIEESQSA-N
XLogP3.16
TPSA52.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[(E)-1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea with MolForge

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

Launch Full Analysis

Related Compounds

1-[(4-fluorophenyl)methyl]-3-[(Z)-pentan-2-ylideneamino]thiourea
CID 8871125
5-[(Z)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
CID 8871389
1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 135776853
1-[(4-fluorophenyl)methyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 8870421
1-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 8870557
1-[(4-fluorophenyl)methyl]-3-[(Z)-2-methylpentan-3-ylideneamino]thiourea
CID 8870385
1-[(4-fluorophenyl)methyl]-3-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea
CID 135776876
1-[(4-fluorophenyl)methyl]-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea
CID 135776850
diethyl-[[5-[(E)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl]azanium
CID 135776889
1-benzyl-3-[(Z)-1-(5-methylfuran-2-yl)ethylideneamino]thiourea
CID 6263985
N-[(E)-1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylideneamino]-2-(4-ethylphenoxy)acetamide
CID 135722958
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 135776865

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[(E)-1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea (CID 135776894) is 1-[(E)-1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[(E)-1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[(E)-1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea is C/C(=N\NC(=S)NCc1ccc(F)cc1)c1c(C)c[nH]c1C.
What is the InChIKey of 1-[(E)-1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is ONUGFKFOOKSEBQ-UDWIEESQSA-N. The full InChI is InChI=1S/C16H19FN4S/c1-10-8-18-11(2)15(10)12(3)20-21-16(22)19-9-13-4-6-14(17)7-5-13/h4-8,18H,9H2,1-3H3,(H2,19,21,22)/b20-12+.
What are the key properties of 1-[(E)-1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea?
1-[(E)-1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 318.42 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 135776894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).