1-[(4-fluorophenyl)methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea

C13H12FN3S2 — CID 8870189

IUPAC1-[(4-fluorophenyl)methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
SMILESFc1ccc(CNC(=S)N/N=C\c2cccs2)cc1
InChIInChI=1S/C13H12FN3S2/c14-11-5-3-10(4-6-11)8-15-13(18)17-16-9-12-2-1-7-19-12/h1-7,9H,8H2,(H2,15,17,18)/b16-9-
InChIKeyHSTPJMWTUAEUMI-SXGWCWSVSA-N
MW293.39 g/mol
LogP2.89
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea

1-[(4-fluorophenyl)methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea (PubChem CID 8870189) has the molecular formula C13H12FN3S2 and a molecular weight of 293.39 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
PubChem CID8870189
Molecular FormulaC13H12FN3S2
Molecular Weight293.39 g/mol
Exact Mass293.05
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
SMILESFc1ccc(CNC(=S)N/N=C\c2cccs2)cc1
InChIInChI=1S/C13H12FN3S2/c14-11-5-3-10(4-6-11)8-15-13(18)17-16-9-12-2-1-7-19-12/h1-7,9H,8H2,(H2,15,17,18)/b16-9-
InChIKeyHSTPJMWTUAEUMI-SXGWCWSVSA-N
XLogP2.89
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-(furan-2-ylmethyl)-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 6182059
1-[(4-fluorophenyl)methyl]-3-[(Z)-furan-2-ylmethylideneamino]thiourea
CID 8870289
1-[(4-fluorophenyl)methyl]-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]thiourea
CID 8942724
1-[(4-fluorophenyl)methyl]-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 8870395
1-[(4-fluorophenyl)methyl]-3-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea
CID 135776876
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 9410123
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
3-fluoro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 795193
benzyl N-[(E)-thiophen-2-ylmethylideneamino]carbamodithioate
CID 10017235
6-(4-fluorophenyl)-4-methyl-N-[(E)-thiophen-2-ylmethylideneamino]cyclohex-3-ene-1-carboxamide
CID 6139513
2-fluoro-N-(thiophen-2-ylmethylideneamino)benzamide
CID 5108019
2-(4-hydroxyphenyl)-N-[(Z)-thiophen-2-ylmethylideneamino]acetamide
CID 26871383

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea (CID 8870189) is 1-[(4-fluorophenyl)methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea is Fc1ccc(CNC(=S)N/N=C\c2cccs2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea?
The InChIKey is HSTPJMWTUAEUMI-SXGWCWSVSA-N. The full InChI is InChI=1S/C13H12FN3S2/c14-11-5-3-10(4-6-11)8-15-13(18)17-16-9-12-2-1-7-19-12/h1-7,9H,8H2,(H2,15,17,18)/b16-9-.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea?
1-[(4-fluorophenyl)methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea has a molecular weight of 293.39 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 8870189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).