1-(4-bromo-2-fluorophenyl)-3-(thiophen-2-ylmethyl)thiourea

C12H10BrFN2S2 — CID 9111471

IUPAC1-(4-bromo-2-fluorophenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESFc1cc(Br)ccc1NC(=S)NCc1cccs1
InChIInChI=1S/C12H10BrFN2S2/c13-8-3-4-11(10(14)6-8)16-12(17)15-7-9-2-1-5-18-9/h1-6H,7H2,(H2,15,16,17)
InChIKeyVWDVCVDCZIOWJU-UHFFFAOYSA-N
MW345.26 g/mol
LogP4.14
Rot. Bonds3

About 1-(4-bromo-2-fluorophenyl)-3-(thiophen-2-ylmethyl)thiourea

1-(4-bromo-2-fluorophenyl)-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 9111471) has the molecular formula C12H10BrFN2S2 and a molecular weight of 345.26 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-(thiophen-2-ylmethyl)thiourea
PubChem CID9111471
Molecular FormulaC12H10BrFN2S2
Molecular Weight345.26 g/mol
Exact Mass343.95
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESFc1cc(Br)ccc1NC(=S)NCc1cccs1
InChIInChI=1S/C12H10BrFN2S2/c13-8-3-4-11(10(14)6-8)16-12(17)15-7-9-2-1-5-18-9/h1-6H,7H2,(H2,15,16,17)
InChIKeyVWDVCVDCZIOWJU-UHFFFAOYSA-N
XLogP4.14
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-Phenyl-3-(thiophen-2-ylmethyl)thiourea
CID 841821
4-bromo-N-(thiophen-2-ylmethyl)aniline
CID 961585
1-Phenyl-3-(1-thiophen-2-ylpropan-2-yl)thiourea
CID 3994336
N-(4-fluorophenyl)-2-thien-2-yl-1,3-thiazolidine-3-carbothioamide
CID 4130828
1-(4-bromophenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
CID 10795129
4-bromo-N-((thiophen-3-yl)methyl)aniline
CID 28456997
1-(4-Fluorophenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 879633
1-(4-Bromo-2-chlorophenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2210357
1-(4-Fluorophenyl)-3-(1-thiophen-2-ylpropan-2-yl)thiourea
CID 3639890
N-(2-bromo-4,6-difluorophenyl)-N'-thien-2-ylurea
CID 12004851
N-(4-bromo-2-fluorophenyl)-N'-thien-2-ylurea
CID 12005039
N-(2-bromophenyl)-N'-thien-2-ylurea
CID 16193677

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(thiophen-2-ylmethyl)thiourea (CID 9111471) is 1-(4-bromo-2-fluorophenyl)-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-(thiophen-2-ylmethyl)thiourea is Fc1cc(Br)ccc1NC(=S)NCc1cccs1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is VWDVCVDCZIOWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2S2/c13-8-3-4-11(10(14)6-8)16-12(17)15-7-9-2-1-5-18-9/h1-6H,7H2,(H2,15,16,17).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-(thiophen-2-ylmethyl)thiourea?
1-(4-bromo-2-fluorophenyl)-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 345.26 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 9111471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).